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[ CAS No. 2818-66-8 ] {[proInfo.proName]}

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Chemical Structure| 2818-66-8
Chemical Structure| 2818-66-8
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Product Details of [ 2818-66-8 ]

CAS No. :2818-66-8 MDL No. :MFCD00022671
Formula : C7H7N3S Boiling Point : -
Linear Structure Formula :- InChI Key :BXDMTLVCACMNJO-UHFFFAOYSA-N
M.W : 165.22 Pubchem ID :2734002
Synonyms :

Calculated chemistry of [ 2818-66-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.75
TPSA : 93.5 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.735 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.178 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.366 mg/ml ; 0.00222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2818-66-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2818-66-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2818-66-8 ]

[ 2818-66-8 ] Synthesis Path-Downstream   1~81

  • 1
  • [ 541-41-3 ]
  • [ 2818-66-8 ]
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  • [ 108-24-7 ]
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  • [ 84445-90-9 ]
  • 3
  • [ 556-61-6 ]
  • [ 2818-66-8 ]
  • [ 117013-67-9 ]
  • 4
  • [ 86604-75-3 ]
  • [ 2818-66-8 ]
  • [ 117013-89-5 ]
  • 5
  • [ 2818-66-8 ]
  • [ 467252-67-1 ]
  • 2-{3-[2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethylsulfanyl]-2-methyl-benzylsulfanyl}-1<i>H</i>-benzoimidazol-5-ylamine [ No CAS ]
  • 6
  • [ 2818-66-8 ]
  • [ 117014-02-5 ]
  • 7
  • [ 2818-66-8 ]
  • [ 117013-90-8 ]
  • 8
  • [ 2818-66-8 ]
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  • 9
  • [ 2818-66-8 ]
  • [ 117013-92-0 ]
  • 10
  • [ 2818-66-8 ]
  • [ 117014-05-8 ]
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  • [ 2818-66-8 ]
  • [ 117013-91-9 ]
  • 12
  • [ 2818-66-8 ]
  • [ 117014-04-7 ]
  • 13
  • [ 86604-74-2 ]
  • [ 2818-66-8 ]
  • [ 910664-00-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In methanol; water; at 20℃; for 3h;Product distribution / selectivity; 4.95 g (0.030 mol) 5-amino-2-mercapto-1-hydro-benzimidazole (V) and 2.88 g (0.072 mol) sodium hydroxide were dissolved in 30 mL water at room temperature, and 8.09 g (0.039 mol) 2-chloromethyl-3-methyl-4-methoxy-pyridine hydrochloride in 150 mL methanol was then added dropwise. After 3 hours, the reaction mixture was filtered and evaporated under vacuum to afford a raw product (III). 1H-NMR(300 MHz, DMSO-d6): δ(ppm): 2.16(s, 3H), 3.84(s, 3H), 4.58(s, 2H), 6.43(d, J=7.8 Hz, 1H), 6.54(s, 1H), 6.93(d, J=5.7 Hz, 1H), 7.15(d, J=7.8 Hz, 1H), 8.23(d, J=5.7 Hz, 1H). The raw product was dissolved in 60 mL acetic acid, and 4.65 mL (0.036 mol) 2,5-dimethoxy-tetrahydrofuran (IV) was then added with stirring, and the resultant was heated to reflux at 120 C. for 5 minutes. After the reaction was completed, the reaction mixture was poured into 200 mL water, and extracted with methylene chloride (100 mL×3). The combined organic phase was dried over anhydrous sodium sulfate, and evaporated under vacuum to remove the solvent. The residue was recrystallized in ethyl ether or methanol to afford 3.45 g of the title compound, yield 38.1%. Melting point: 194.8-196.0 C. 1H-NMR(300 MHz, CDCl3): δ(ppm): 2.27(s, 3H), 3.91(s, 3H), 4.38(s, 2H), 6.34(t, J=2.1 Hz, 2H), 6.78(d, J=6.0 Hz, 1H), 7.09(t, J=2.1 Hz, 2H), 7.23-7.27(m, 1H), 7.53-7.56(m, 2H), 8.37(d, J=6.0 Hz, 1H).
With sodium hydroxide; In ethanol; water; at 20℃; for 3h;Product distribution / selectivity; 29.7 g (0.18 mol) 5-amino-2-mercapto-1-hydro-benzimidazole (V) and 14.4 g (0.36 mol) sodium hydroxide were dissolved in a mixture of 200 mL water and 250 mL alcohol at room temperature, and 37.34 g (0.18 mol) 2-chloromethyl-3-methyl-4-methoxy-pyridine hydrochloride in 200 mL ethanol was then added dropwise. After 3 hours, the reaction mixture was filter and evaporated under vacuum to afford a raw product (III). The raw product was dissolved in 300 mL acetic acid, and 27.9 mL (0.216 mol) 2,5-dimethoxy-tetrahydrofuran (IV) was added with stirring. The resultant was heated to reflux at 120 C. for 5 minutes. After the reaction was completed, the reaction mixture was poured into 1,000 mL water, and extracted with methylene chloride (500 mL×3). The combined organic phase was dried over anhydrous sodium sulfate, and evaporated under vacuum to remove the solvent. The residue was recrystallized in 30 mL methanol to afford 15.75 g of the title compound, yield 29%.
With sodium hydroxide; In methanol; water; at 20℃; for 3h;Product distribution / selectivity; 4.95g (0.030mol) 5-amino-2-mercapto-l -hydro-benzimidazole (V) and 2.88g(0.072mol) sodium hydroxide were dissolved in 3OmL water at room temperature, and 8.09g (0.039mol) 2-chloromethyl-3-methyl-4-methoxy-pyridine hydrochloride in 15OmL methanol was then added dropwise. After 3 hours, the reaction mixture was filtered and evaporated under vacuum to afford a raw product (III). 1H-NMR(300MHz, DMSO-d6): δ(ppm): 2.16(s, 3H), 3.84(s, 3H), 4.58(s, 2H), 6.43(d,J=7.8 Hz, IH), 6.54(s, IH), 6.93(d, J=5.7 Hz, IH), 7.15(d, J=7.8 Hz,lH), 8.23(d, J=5.7 Hz7 IH).
With sodium hydroxide; In ethanol; water; at 20℃; for 3h;Product distribution / selectivity; 29.7g (0.18mol) S-amino^-mercapto-l-hydro-berizimidazole (V) and 14.4g (0.36mol) sodium hydroxide were dissolved in a mixture of 20OmL water and 25OmL alcohol at room temperature, and 37.34g (O.lδmol) 2-chloromethyl-3-methyl-4-methoxy-pyridine hydrochloride in 20OmL ethanol was then added dropwise. After 3 hours, the reaction mixture was filter and evaporated under vacuum to afford a raw product (IH). The raw product was dissolved in 30OmL acetic acid, and 27.9mL (0.216mol) 2,5-dimethoxy-tetrahydrofuran (IV) was added with stirring. The resultant was heated to reflux at 120C for 5 minutes. After the reaction was completed, the reaction mixture was poured into 1,00OmL water, and extracted with methylene chloride (500mLx3). The combined organic phase was dried over anhydrous sodium sulfate, and evaporated under vacuum to remove the solvent. The residue was recrystallized in 3OmL methanol to afford 15.75g of the title compound, yield 29%.

  • 14
  • [ 6325-91-3 ]
  • [ 2818-66-8 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride; iron; In ethanol; water; A. A mixture of 2-mercapto-5-nitrobenzimidazole (10.0 g, 5 1.23 mmol) and iron fillings (8.0 g, 143.24 mmol) in ethanol (80 mL) and water (10 mL) was refluxed. Then, concentrated HCl (1.2 mL) was added dropwise in ca. 12 min. The resulting dark brown mixture was refluxed for a further 1.5 h then cooled in ice and neutralized with a saturated sodium bicarbonate solution to pH 7.0. The mixture was diluted with EtOH (50 mL), slurried with celite (0.82 g) and filtered over a bed of celite. The cake was washed with EtOH (3*100 mL). The combined filtrate was concentrated in vacuo to afford 9.2 g of a light brown solid. Crystallization from hot water gave the 2-mercapto-5-aminobenzimidazole (6.74 g, 80%) as a light brown solid. 1 H-NMR (DMSO) δ: 4.98 (br. s, 2H), 6.40-6.43 (m, 2H, Ar-H), 6.81-6.85 (d, J=9.0 Hz, 1H, Ar-H), 12.06 (br. s, 1H). 13 C-NMR (DMSO) δ: 165.9 (CS), 144.9, 133.4, 123.6, 109.8, 94.4 IR (KBr, cm-1): 3362, 3295, 3173, 1637, 1622, 1507.
80% With hydrogenchloride; iron; In ethanol; water; A. A mixture of 2-mercapto-5-nitrobenzimidazole (10.0 g, 5 1.23 mmol) and iron fillings (8.0 g, 143.24 mmol) in ethanol (80 mL) and water (10 mL) was refluxed. Then, concentrated HCl (1.2 mL) was added dropwise in ca. 12 min. The resulting dark brown mixture was refluxed for a further 1.5 h then cooled in ice and neutralized with a saturated sodium bicarbonate solution to pH 7.0. The mixture was diluted with EtOH (50 mL), slurried with celite (0.82 g) and filtered over a bed of celite. The cake was washed with EtOH (3*100 mL). The combined filtrate was concentrated in vacuo to afford 9.2 g of a light brown solid. Crystallization from hot water gave the 2-mercapto-5-aminobenzimidazole (6.74 g, 80%) as a light brown solid. 1 H-NMR (DMSO)δ: 4.98 (br. s, 2H), 6.40-6.43 (m, 2H, Ar-H), 6.81-6.85 (d, J=9.0 Hz, 1H, Ar-H), 12.06 (br. s, 1H). 13 C-NMR (DMSO)δ: 165.9 (CS), 144.9, 133.4, 123.6, 109.8, 94.4 IR (KBr, cm-1): 3362, 3295, 3173, 1637, 1622, 1507.
65 - 67.4% Synthesis of 5-amino-2-mercapto-1-hydro-benzimidazole (V) Method 1: 3 g (45.8 mmol) of zinc powder was added in batches into a stirred solution of 0.5 g (2.57 mmol) of 5-nitro-2-mercapto-1-hydro-benzimidazole (VII) in 50 mL methanol. 5 mL concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, and stirred for 0.5 hours at room temperature. After the reaction was completed, an insoluble material was filtered off, and 50 mL methanol was added to the filtrate which was adjusted to pH 9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 0.5 hours, filtered, and evaporated to dry obtaining 0.27 g of the title compound as a yellow solid, yield 65.0%. 1H-NMR(300 MHz, DMSO-d6): δ(ppm): 4.96(s, 2H), 6.37(s, 1H), 6.39(d, J=9 Hz, 1H), 6.81(d, J=9 Hz, 1H).; Method 3: 168 g (2.57 mol) of zinc powder was added in batches into a stirred solution of 50 g (257 mmol) of 5-nitro-2-mercapto-1-hydro-benzimidazole (VII) in 2,000 mL methanol. 320 mL concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, and stirred for 2 hours at room temperature. After the reaction was completed, an insoluble material was filtered off, and the filtrate was adjusted to pH9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 1 hour, filtered, and evaporated to dry to afford 28 g of the title compound as a yellow solid, yield 67.4%.
65 - 67.4% With hydrogenchloride; zinc; In methanol; water; at 20℃; for 0.5 - 2h;Product distribution / selectivity; (2.57mmol) of 5-nitro-2-mercapto-l-hydro-benzimidazole (VII) in 5OmL methanol. 5mL concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, and stirred for 0.5 hours at room temperature. After the reaction was completed, an insoluble material was filtered off, and 5OmL methanol was added to the filtrate which was adjusted to pH 9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 0.5 hours, filtered, and evaporated to dry obtaining 0.27g of the title compound as a yellow solid, yield 65.0%.1H-NMR(300MHz, DMSO-d6): δ(ppm): 4.96(s, 2H), 6.37(s, IH), 6.39(d, J=9 Hz, IH), 6.81(d, J=9 Hz, IH).Method 3:[0069] 168g (2.57mol) of zinc powder was added in batches into a stirred solution of 50g (257mmol) of 5-nitro-2-mercapto-l-hydro-benzimidazole (VII) in 2,00OmL methanol. 32OmL concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, and stirred for 2 hours at room temperature. After the reaction was completed, an insoluble material was filtered off, and the filtrate was adjusted to pH9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 1 hour, filtered, and evaporated to dry to afford 28g of the title compound as a yellow solid, yield 67.4%.
60.2% 16.8 g (257 mmol) of zinc powder was added in batches into a stirred solution of 5 g (25.7 mmol) 5-nitro-2-mercapto-1-hydro-benzimidazole (VII) in 300 mL absolute alcohol. 30 mL of concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, and stirred for 1 hour at room temperature. After the reaction was completed, an insoluble material was filtered off, and 100 mL ethanol was added to the filtrate which was adjusted to pH 9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 1 hour, filtered, and evaporated to give 2.5 g the title compound as a yellow solid, yield 60.2%.
60.2% With hydrogenchloride; zinc; In ethanol; water; at 20℃; for 1h;Product distribution / selectivity; 16.8g (257mmol) of zinc powder was added in batches into a stirred solution of 5g (25.7mmol) 5-nitro-2-mercapto-l-hydro-benzimidazole (VII) in 30OmL absolute alcohol. 3OmL of concentrated hydrochloric acid was then added dropwise to the mixture until it was decolored, EPO <DP n="17"/>and stirred for 1 hour at room temperature. After the reaction was completed, an insoluble material was filtered off, and 10OmL ethanol was added to the filtrate which was adjusted to pH 9-10 by addition of a saturated solution of potassium carbonate. The reaction mixture was then heated to reflux for 1 hour, filtered, and evaporated to give 2.5g the title compound as a yellow solid, yield 60.2%.

  • 15
  • [ 24424-99-5 ]
  • [ 2818-66-8 ]
  • 2-mercapto-5-(tert-butoxycarbonyl)aminobenzimidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In tetrahydrofuran; B. A solution of 2-mercapto-5-aminobenzimidazole (22.0 g, 133.2 mmol) and di-tert-butyldicarbonate (30.52 g, 139.86 mmol) in anhydrous THF (200 mL) was stirred at room temperature for 16 h under a blanket of nitrogen. THF was removed by evaporation under reduced pressure and the residue was crystallized from acetonitrile to afford the title compound (28.7 g, 80%) as a light yellow solid. 1 H-NMR (DMSO) δ: 1.50 (s, 9H), 7.00 (d, J=8.6 Hz, 1H, Ar-H), 7.11 (dd, J=8.6 and 1.8 Hz 1H, Ar-H), 7.53 (s, 1H, Ar-H), 9.41 (br.s, 1H), 12.41 (br.s, 2H). 13 C-NMR (DMSO) δ: 167.9 (CS), 152.9 (C=O), 134.9, 134.9, 132.5, 127.5, 113.3, 109.3, 99.5, 79.0 (C--O), 28.2 IR (KBr, cm-1): 3300, 3127, 1724, 1706, 1623, 1530. M.p. 217.1-217.7 C. Elemental Analysis calc (found) %, C 54.32 (54.32); H 5.70 (5.71) and N 15.84 (15.85).
80% In tetrahydrofuran; B. A solution of 2-mercapto-5-aminobenzimidazole (22.0 g, 133.2 mmol) and di-tert-butyldicarbonate (30.52 g, 139.86 mmol) in anhydrous THF (200 mL) was stirred at room temperature for 16 h under a blanket of nitrogen. THF was removed by evaporation under reduced pressure and the residue was crystallized from acetonitrile to afford the title compound (28.7 g, 80%) as a light yellow solid. 1 H-NMR (DMSO)δ: 1.50 (s, 9H), 7.00 (d, J=8.6 Hz, 1H, Ar-H), 7.11 (dd, J=8.6 and 1.8 Hz 1H, Ar-H), 7.53 (s, 1H, Ar-H), 9.41 (br.s, 1H), 12.41 (br.s, 2H). 13 C-NMR (DMSO)δ: 167.9 (CS), 152.9 (C=O), 134.9, 134.9, 132.5, 127.5, 113.3, 109.3, 99.5, 79.0 (C-0), 28.2 IR (KBr, cm-1): 3300, 3127, 1724, 1706, 1623, 1530. M.p. 217.1-217.7 C. Elemental Analysis calc (found) %, C54.32 (54.32); H 5.70 (5.71) and N 15.84 (15.85).
  • 16
  • [ 111-64-8 ]
  • [ 2818-66-8 ]
  • [ 109869-57-0 ]
  • 1,5-bis(5-octanamido-2-benzimidazoylthio)pentane [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In ISOPROPYLAMIDE; water; acetonitrile; (12) Synthesis of 1,5-bis(5-octanamido-2-benzimidazoylthio)pentane (compound IV-9): 8.3 g of <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong> was suspended in a mixture of 20 ml of dimethylacetamide and 35 ml of acetonitrile. 8.5 g of octanoyl chloride was dropped into the suspension at 50C. After stirring at 50 C for 2 hours, 20 ml of water was added to the reaction mixture. Crystals thus formed were collected by filtration, washed with water and dried to obtain 12.8 g of 2-mercapto-5-octanamidobenzimidazole (yield: 88 %). 5.2 g (yield: 80 %) of the intended compound was obtained from 2.
80% In ISOPROPYLAMIDE; water; acetonitrile; (12) Synthesis of 1,5-bis(5-octanamido-2-benzimidazoylthio)pentane (compound IV-9): 8.3 g of <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong> was suspended in a mixture of 20 ml of dimethylacetamide and 35 ml of acetonitrile. 8.5 g of octanoyl chloride was dropped into the suspension at 50 C. After stirring at 50 C. for 2 hours, 20 ml of water was added to the reaction mixture. Crystals thus formed were collected by filtration, washed with water and dried to obtain 12.8 g of 2-mercapto-5-octanamidobenzimidazole (yield: 88%). 5.2 g (yield: 80%) of the intended compound was obtained from 2.
  • 17
  • [ 79-03-8 ]
  • [ 2818-66-8 ]
  • 2-mercapto-5-propanamidobenzimidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide; In ISOPROPYLAMIDE; water; acetonitrile; (11) Synthesis of 1,5-bis(5-propanamido-2-benzimidazoylthio)pentane (compound IV-8): 16.5 g of <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong> was suspended in a mixture of 40 ml of dimethylacetamide and 70 ml of acetonitrile. 9.8 g of propionyl chloride was dropped into the suspension at 50C. After stirring at 50 C for 2 hours, 50 ml of water was added to the reaction mixture. Crystals formed by neutralization with 70 ml of 2 N aqueous sodium hydroxide solution were collected by filtration, washed with water and dried to obtain 17 g of 2-mercapto-5-propanamidobenzimidazole (yield: 77 %).
77% With sodium hydroxide; In ISOPROPYLAMIDE; water; acetonitrile; (11) Synthesis of 1,5-bis(5-propanamido-2-benzimidazoylthio)pentane (compound IV-8): 16.5 g of <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong> was suspended in a mixture of 40 ml of dimethylacetamide and 70 ml of acetonitrile. 9.8 g of propionyl chloride was dropped into the suspension at 50 C. After stirring at 50 C. for 2 hours, 50 ml of water was added to the reaction mixture. Crystals formed by:neutralization with 70 ml of 2 N aqueous sodium hydroxide solution were collected by filtration, washed with water and dried to obtain 17 g of 2-mercapto-5-propanamidobenzimidazole (yield: 77%).
  • 18
  • [ 696-59-3 ]
  • [ 2818-66-8 ]
  • [ 172152-53-3 ]
YieldReaction ConditionsOperation in experiment
85% With sodium acetate; In acetic acid; at 50℃; for 4h;Product distribution / selectivity; [48] Water (100ml) and anhydrous sodium acetate (16.02g, 0.20mole) were added, and then 2-mercapto-5- aminobenzimidazole (32.27g, 0.20mole),2,5-dimethoxytetrahydrofuran (28.4g, 0.21mole), and acetic acid (100ml) were added. Then, stirring was carried out at 5O0C for 4 hours. The resultant product was cooled to 50C and tetrahydrofuran (420ml) was added thereto. The mixture was neutralized with a sodium hydroxide aqueous solution, and water (130ml) was added to carry out layer- separation. Then, an organic layer was washed with a sodium hydroxide aqueous solution. The organic layer was dried by anhydrous magnesium sulfate and concentrated, and then crystallized by ethyl acetate and n-hexane to provide a final compound, that is, 5-(lH-pyrrol-l-yl)-2-mercaptobenzimidazole represented by Formula 3. Then, the obtained compound was confirmed.[49] M.P. 311.80C. Direct inlet MS (EI) for C H N S m/z (relative intensity) 215 (M+,100)[50] 1H NMR (200MHz, DMSO) δ 6.22 (t, 2H), 7.19 (m, 3H), 7.25 (t, 2H), 12.46 (b, IH)[51] Yield: 35.7g (85%)
85% Water (100 ml) and anhydrous sodium acetate (16.02 g, 0.20 mole) were added, and then 2-mercapto-5-aminobenzimidazole (32.27 g, 0.20 mole), 2,5-dimethoxytetrahydrofuran (28.4 g, 0.21 mole), and acetic acid (100 ml) were added. Then, stirring was carried out at 50 C. for 4 hours. The resultant product was cooled to 5 C. and tetrahydrofuran (420 ml) was added thereto. The mixture was neutralized with a sodium hydroxide aqueous solution, and water (130 ml) was added to carry out layer-separation. Then, an organic layer was washed with a sodium hydroxide aqueous solution. The organic layer was dried by anhydrous magnesium sulfate and concentrated, and then crystallized by ethyl acetate and n-hexane to provide a final compound, that is, 5-(1H-pyrrol-1-yl)-2-mercaptobenzimidazole represented by Formula 3. Then, the obtained compound was confirmed.M.P. 311.8 C. Direct inlet MS (EI) for C11H9N3S m /z (relative intensity) 215 (M+, 100) 1H NMR (200 MHz, DMSO) δ 6.22 (t, 2H), 7.19 (m, 3H), 7.25 (t, 2H), 12.46 (b, 1H) Yield: 35.7 g (85%)
  • 19
  • [ 621-59-0 ]
  • [ 4971-56-6 ]
  • [ 2818-66-8 ]
  • 10-(3-hydroxy-4-methoxyphenyl)-2-sulfanyl-6,7,9,10-tetrahydro-1H-furo[3,4-b]imidazo[4,5-f]quinolin-9-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% In ethanol; for 1h;Reflux; General procedure: The compound tetronic acid (102 mg, 1.02 mmol) was dissolved in 4 mL of ethanol, followed by addition of 3,4,5-trimethoxybenzaldehyde (200 mg, 1.02 mmol) and 2,4-dimethoxypyrimidine-5-amine (158 mg, 1.02 mmol). The reaction mixture was reflux at ethanol temperature for 1 h. Then reaction mixture was allowed to cool to room temperature, and the precipitated product was collected by vacuum filtration and washed with ethanol (3 mL) then recrystallized from ethanol to afford pure compound 11a as a white solid in 390 mg, 92% yield.
  • 20
  • [ 2818-66-8 ]
  • [ 7585-39-9 ]
  • C7H7N3S*C42H70O35 [ No CAS ]
  • 21
  • [ 2818-66-8 ]
  • 2-(halomethyl)pyridine [ No CAS ]
  • [ 755714-42-2 ]
  • 26
  • [ 2818-66-8 ]
  • [ 1381961-13-2 ]
  • 32
  • [ 608-05-9 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • [ 1392322-71-2 ]
  • 33
  • [ 7477-63-6 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • [ 1392322-72-3 ]
  • 34
  • [ 91-56-5 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • [ 1392322-68-7 ]
  • 35
  • [ 17630-76-1 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • [ 1392322-69-8 ]
  • 36
  • [ 87-48-9 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • [ 1392322-70-1 ]
  • 37
  • [ 2818-66-8 ]
  • [ 144581-86-2 ]
  • C17H18N4O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide In ethanol; water at 20℃; for 1h;
  • 38
  • [ 2818-66-8 ]
  • [ 1381961-15-4 ]
  • 39
  • [ 2818-66-8 ]
  • [ 1446427-84-4 ]
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  • [ 2818-66-8 ]
  • [ 1446427-85-5 ]
  • 41
  • [ 2818-66-8 ]
  • [ 1446427-86-6 ]
  • 42
  • [ 2818-66-8 ]
  • [ 1446427-87-7 ]
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  • [ 2818-66-8 ]
  • [ 1446427-78-6 ]
  • 44
  • [ 2818-66-8 ]
  • [ 1446427-79-7 ]
  • 45
  • [ 2818-66-8 ]
  • [ 1446427-80-0 ]
  • 46
  • [ 2818-66-8 ]
  • [ 1446427-81-1 ]
  • 47
  • [ 2818-66-8 ]
  • [ 1446427-82-2 ]
  • 48
  • [ 2818-66-8 ]
  • [ 1446427-83-3 ]
  • 49
  • [ 105-56-6 ]
  • [ 2818-66-8 ]
  • [ 1446427-77-5 ]
  • 50
  • [ 1169941-61-0 ]
  • [ 2818-66-8 ]
  • [ 1625647-71-3 ]
  • 51
  • [ 2818-66-8 ]
  • [ 5071-61-4 ]
  • N-(2-mercaptobenzimidazol-5-yl)-5-phenyl-3-pyrazole carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine; In N,N-dimethyl-formamide; for 4 - 10h;Reflux; Inert atmosphere; A solution of acid 4 (0.09 g, 0.47 mmol) in dry DMF (2 mL) treated sequentially with amine (5a-i, 6a-e and 7a-h; 0.517 mmol)and triethylamine (0.94 mmol) was stirred under a N2 atmosphere for 15 min, later TBTU (0.56 mmol) was added and reaction mixture refluxed for 4-10 h. The reaction mixture was quenched with aq satd NH4Cl solution (10 mL). After 10 min, it was diluted withCHCl3 (2 10 mL) and washed with water (10 mL), NaHCO3 solution(10 mL) and brine (10 mL). The organic layers were dried over anhydrous sodium sulfate, evaporated and the residue purified by column chromatography using 30% ethyl acetate in pet. ether to afford corresponding amides 8a-i, 9a-e and 10a-h.
  • 52
  • [ 77958-57-7 ]
  • [ 2818-66-8 ]
  • hexa[4-(2-mercaptobenzimidazol-5-yl-iminomethyl)phenoxy]cyclotriphosphazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% In tetrahydrofuran; at 20℃; for 24h; General procedure: A solution of the compound 2 (0.50 g, 0.580 mmol) and primaryamine derivatives (6.960 mmol) in THF (50 mL) was stirred for24 h at room temperature. THF was removed under vacuum. AfterCH2Cl2 (5 mL) was poured into the residual mixture, the solutionwas slowly added to ethanol (80 mL) and a solid precipitated out.The resulting solidwas filtered,washed with hexane and then driedat room temperature. (The name of the color of the compoundswasmentioned in the web site: http://en.wikipedia.org)
  • 53
  • [ 1146953-82-3 ]
  • [ 2818-66-8 ]
  • hexa[2-methoxy-4-(2-mercapto-benzimidazol-5-yl-iminomethyl)phenoxy]cyclotriphosphazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% In tetrahydrofuran; at 20℃; for 24h; General procedure: A solution of the compound 3 (0.4 g, 0.384 mmol) and primaryamine derivatives (4.608 mmol) in THF (50 mL) was stirred for24 h at room temperature. THF was removed under vacuum. AfterCH2Cl2 (5 mL) was poured into the residual mixture, the solutionwas slowly added to ethanol (80 mL) and a solid precipitated out.The resulting solidwas filtered,washed with hexane and then driedat room temperature. (The name of the color of the compoundswasmentioned in the web site: http://en.wikipedia.org)
  • 54
  • [ 123-08-0 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(4-hydroxyphenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 55
  • [ 68-11-1 ]
  • [ 529-20-4 ]
  • [ 2818-66-8 ]
  • 9-(2-methylphenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 56
  • [ 104-87-0 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(4-methylphenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 57
  • [ 123-11-5 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(4-methoxyphenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 58
  • [ 68-11-1 ]
  • [ 100-10-7 ]
  • [ 2818-66-8 ]
  • 9-[4-(dimethylamino)phenyl]-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepine-6-one [ No CAS ]
  • 59
  • [ 120-57-0 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(1,3-benzodioxol-5-yl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepine-6-one [ No CAS ]
  • 60
  • [ 68-11-1 ]
  • [ 552-89-6 ]
  • [ 2818-66-8 ]
  • 3-(2-mercapto-1H-benzo[d]imidazol-5-yl)-2-(2-nitrophenyl)thiazolidin-4-one [ No CAS ]
  • 61
  • [ 99-61-6 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 3-(2-mercapto-1H-benzo[d]imidazol-5-yl)-2-(3-nitrophenyl)thiazolidin-4-one [ No CAS ]
  • 62
  • [ 68-11-1 ]
  • [ 105-07-7 ]
  • [ 2818-66-8 ]
  • 4-(3-(2-mercapto-1H-benzo[d]imidazol-5-yl)-4-oxothiazolidin-2-yl)benzonitrile [ No CAS ]
  • 63
  • [ 455-19-6 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 3-(2-mercapto-1H-benzo[d]imidazol-5-yl)-2-(4-(trifluromethyl)phenyl)thiazolidin-4-one [ No CAS ]
  • 64
  • [ 89-98-5 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(2-chlorophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 65
  • [ 104-88-1 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(4-chlorophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 66
  • [ 83-38-5 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(2,6-dichlorophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 67
  • [ 68-11-1 ]
  • [ 6630-33-7 ]
  • [ 2818-66-8 ]
  • 9-(2-bromophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 68
  • [ 68-11-1 ]
  • [ 1122-91-4 ]
  • [ 2818-66-8 ]
  • 9-(4-bromophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 69
  • [ 67713-23-9 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(2,6-dibromophenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 70
  • [ 90-02-8 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-(2-hydroxyphenyl)-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 71
  • [ 100-52-7 ]
  • [ 68-11-1 ]
  • [ 2818-66-8 ]
  • 9-phenyl-2-sulfanyl-5,6,7,9-tetrahydro-1H-imidazo[4',5':4,5]benzo[e][1,4]thiazepin-6-one [ No CAS ]
  • 72
  • [ 591-50-4 ]
  • [ 2818-66-8 ]
  • 2-(phenylthio)-1H-benzo[d]imidazol-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With potassium phosphate; copper(l) iodide; In dimethyl sulfoxide; at 100℃; for 24h;Sealed tube; General procedure: A mixture of CuI (Sigma-Aldrich, 0.025 mmol, 5 mol%), anhydrousK3PO4 (0.65 mmol), 2-mercaptobenzimidazole (0.5mmol), DMSO (0.2 mL), and aryl halide (0.75 mmol) were addedto a reaction vial and a screw cap was fitted to it. The reactionmixture was stirred under air in a closed system at 100 C for24 h. The heterogeneous mixture was subsequently cooled toroom temperature and diluted with dichloromethane. The combinedorganic extracts were dried with anhydrous Na2SO4, andthe solvent was removed under reduced pressure. The crudeproduct was loaded into the column using minimal amounts ofdichloromethane and was purified by silica gel column chromatographyto afford the S-arylated product. The identity andpurity of products was confirmed by 1H NMR and 13C NMRspectroscopic analysis
  • 73
  • [ 2818-66-8 ]
  • C14H12ClCuN3O2S [ No CAS ]
  • 74
  • [ 2818-66-8 ]
  • C14H12ClN3O2SZn [ No CAS ]
  • 75
  • [ 2818-66-8 ]
  • C16H17ClCuN3O2SSn(1+)*Cl(1-) [ No CAS ]
  • 76
  • [ 90-02-8 ]
  • [ 2818-66-8 ]
  • 5–[(E)–(2–hydroxybenzylideneamino)]–1H–1,3–benzimidazole–2(3H)–thione [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% In ethanol; at 20℃; for 0.5h; The ligand was synthesized with <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong>(0.165 g, 1 mmol) and salicylaldehyde (0.122 g, 1mmol) in ethanol on stirring for half an hour at room temperature according to the procedure reported earlier(Tabassum et al., 2011).[C14H11N3SO] (L): Yield 54%. m.p. 182-185 C. Anal. (%) Calc.for C14H11N3SO: C, 62.44; H, 4.11; N, 15.61, Found: C, 62.48; H,4.12; N, 15.12. IR (KBr, cm-1) 3170 m(N-H), 3060 m(O-H), 1608m(HC N), 1485 m(C-N). UV-vis (DMSO, λmax, nm): 320 nm; 353nm. 1H NMR (400 MHz, DMSO-d6, δ, ppm): 8.96 (1 H, HC N),13.19 (1 H, OH), 6.93-6.97 (2 H, ArH), 7.17-7.40 (4 H, ArH),7.62-7.64 (1 H, ArH), 12.62 (d, NH), 13C NMR (100 MHz,DMSO-d6, δ, ppm): 169.53, 162.53, 160.73, 143.41, 133.60,133.27, 132.90, 131.97, 119.77, 119.39, 117.36, 116.93, 110.23,102.07, 79.67, 79.34, 79.01. ESI-MS: (m/z) 270.4.
  • 77
  • [ 17422-74-1 ]
  • [ 2818-66-8 ]
  • C17H13N3O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In methanol;Reflux; The probe 1 was prepared by condensation of 5-amino-2- mercaptobenzimidazole with 3-formylchromone in a 1:1 stoichiometry in methanolic solution under reflux condition. A bright yellow solid product was obtained, filtered and dried in vacuo. The synthesized ligand was spectroscopically characterized by employing UV-vis, FT-IR,Mass and 1H and 13C NMR studies. [C17H13N3O2S], 1: Yield: 80%, M.P: 185 C, FTIR: 1604 ν(HC=N), 1641 ν(C=O), 1442 ν(C - N), 847 ν(C - S). UV - vis (λmax, nm): 237, 277 (π - π*). 1H NMR (ppm): 12.39 (-SH), 9.26 (HC=N), 7.9-6.9 (Ar - H). 13C NMR (ppm): 180.09 (C=O), 168.61 (C=N), 156.10 (C - N), 135.45-112.20 (Ar - C). ESI - MS (m/z) : 323 [C17H13N3O2S]+, 321 [C17H13N3O2S-2H]+.
  • 78
  • [ 1443380-69-5 ]
  • [ 2818-66-8 ]
  • hexa[4-bromo-2-(2-mercapto-benzimidazol-5-yliminomethyl)phenoxy]cyclotriphosphazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.2% With formic acid; In tetrahydrofuran; at 20℃; for 24h; General procedure: In a 100-mL single-necked flat-bottom flask equipped with magnetic mixing, the compound 2 (0.40 g, 0.375 mmol), THF (30 mL), two drops of formic acid and primary amine derivative (4.50 mmol) were added sequentially. The reaction was continued for 24 h under room conditions. After the solution was reduced to approximately 5 mL under reduced pressure, the solution was dropped into diethyl ether or alcohol for the removal of free primary amine. The precipitate was filtered off and the color solid was dried under room conditions. The compounds 3a-3k were obtained from the compound 3.
  • 79
  • [ 1443380-71-9 ]
  • [ 2818-66-8 ]
  • hexa[4-chloro-2-(2-mercapto-benzimidazol-5-yliminomethyl)phenoxy]cyclotriphosphazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With formic acid; In tetrahydrofuran; at 20℃; for 24h; General procedure: In a 100-mL single-necked flat-bottom flask equipped with magnetic mixing, the compound 2 (0.40 g, 0.375 mmol), THF (30 mL), two drops of formic acid and primary amine derivative (4.50 mmol) were added sequentially. The reaction was continued for 24 h under room conditions. After the solution was reduced to approximately 5 mL under reduced pressure, the solution was dropped into diethyl ether or alcohol for the removal of free primary amine. The precipitate was filtered off and the color solid was dried under room conditions. The compounds 2a-2k were obtained from the compound 2.
  • 80
  • 2-(naphthalene-2-sulfonyloxy)-benzaldehyde [ No CAS ]
  • [ 2818-66-8 ]
  • 2-[(2-sulfanyl-1H-benzo[d]imidazol-5-yl)iminomethyl]phenyl naphthalene-2-sulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With acetic acid; for 2h;Reflux; Asolution of 3.12 g (0.01 mol) of 2-[(naphthalene-2-yl)-sulfonyloxy] in 20 mL of acetic acid was treated with1.65 g (0.01 mol) of 5-amino-2-sulfanylbenzimidazole.The mixture was refl uxed for 2 h, cooled to roomtemperature, and evaporated at 50-55C in a vacuum.Several recrystallizations of the residue from ethanolgave a pure target product. Yield 4.50 g (98%), yellowcrystals, mp 124C. IR spectrum (KBr), ν, cm-1:3333 (NH), 1610 (C=N), 1275-1043 (SO2). 1H NMRspectrum, δ, ppm: 6.73 d (1Harom, J 8.3 Hz), 6.77 s(1Harom), 7.03 d (1Harom, J 8.4 Hz), 7.25 d (1Harom,J 8.3 Hz), 7.47 t (1Harom, J 7.6 Hz), 7.57 t (1Harom, J8.1 Hz), 7.62 t (1Harom, J 8.1 Hz), 7.71 t (1Harom, J8.2 Hz), 7.80 d (1Harom, J 8.7 Hz), 7.96 d (1Harom, J8.1 Hz), 8.05 d (1Harom, J 7.8 Hz), 8.11 d (2Harom, J8.6 Hz), 8.32 s (1Harom), 8.57 s (1H, N=CH), 12.56 s(1H, NH), 12.59 s (1H, SH). 13C NMR spectrum, δ, ppm:101.60, 109.86, 116.08, 122.19, 123.61, 127.64, 127.83,127.90, 127.94, 128.02, 128.07, 129.05, 129.51,129.94, 130.11, 130.26, 130.82, 131.24, 131.43, 132.63,132.85, 135.12, 145.68, 148.85, 168.88 (Carom), 152.33(N=CH).
  • 81
  • [ 708-06-5 ]
  • [ 2818-66-8 ]
  • (E)-5-(((2-hydroxynaphthalen-1-yl)methylene)amino)-1H-benzo[d]imidazole-2(3H)-thione [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% In ethanol; at 80℃; for 4h; The Schiff base ligand (E)-5-(((2-hydroxynaphthalen-1-yl)methylene)amino)-1H-benzo[d]imidazole-2(3H)-thione was synthesized implementing the general synthetic route involving the preparation of an ethanolic solution (30 mL) of 2-hydroxynaphthalene-1-carbaldehyde (0.170 g, 1 mmol) and <strong>[2818-66-8]5-amino-2-mercaptobenzimidazole</strong> in a 50-mLround-bottom flask. The solutions thus obtained were then refluxed at 80 C for 4 h. The orange-colored precipitate thus obtained was filtered, washed with ethanol, and air dried in vacuo over anhydrous CaCl2. Yield: 78%; m.p.:160 C; Elemental analysis calculated for C18H13N3OS(%):(Calc) C, 67.69; H, 4.10; N, 13.16. Found: C, 67.34; H,4.70; N, 13.11. IR (KBr, max/cm-1): 3320 (phenolic O-H);3050 (C-H); 3210 (Imidazole N-H); 1640 (-CH=N); 1590(C=C); 1340 (C-O); 870 (C=S). 1H NMR (DMSO-d6, 500 MHz, δ, ppm): 9.68 (s, 1H; HC = N); 15.90 (s, 1H; OH);7.04-7.06 (d, 1H; ArH); 7.21-7.24 (m, 1H; ArH); 7.35-7.64(m, 3H; ArH); 7.79-7.94 (m, 2H; ArH); 8.29 (s, 1H; ArH); 8.49-8.51 (d, 1H; ArH); 12.65-12.72 (2H, d, 2NH). 13C NMR (125 MHz, DMSO-d6, δ, ppm): 162.71 (1C; azomethine-HC=N); 155.64 (Ar-C-O); 108.11-142.46 (Ar-C);168.66 (Ar-C=S). ESI-MS ((m/z+, MeOH): 320.6; UV-Vis (10-3 M, MeOH, λmax/nm): 220, 245, and 332 nm.
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