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CAS No. : | 2516-40-7 | MDL No. : | MFCD02681887 |
Formula : | C7H4BrNS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DRLMMVPCYXFPEP-UHFFFAOYSA-N |
M.W : | 214.08 | Pubchem ID : | 612040 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.32 |
TPSA : | 41.13 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.5 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 3.06 |
Log Po/w (MLOGP) : | 2.27 |
Log Po/w (SILICOS-IT) : | 3.87 |
Consensus Log Po/w : | 2.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.7 |
Solubility : | 0.0429 mg/ml ; 0.0002 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.49 |
Solubility : | 0.0698 mg/ml ; 0.000326 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.83 |
Solubility : | 0.0317 mg/ml ; 0.000148 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With carbon tetrabromide; sodium t-butanolate In N,N-dimethyl-formamide at 20℃; for 3 h; | Benzothiazole (1 mmol, 135.9 mg),Carbon tetrabromide (1.1 mmol, 364.8 mg) was placed in a 10 mL round bottom flask.Added 5 mL of N,N-dimethylformamide and sodium tert-butoxide (4.0 mmol, 384.4 mg).Stir at room temperature for 3 hours,TLC monitored the endpoint of the reaction.The mixture was poured into water and extracted with dichloromethane. The organic phase was collected and dried. The dichloromethane was removed by rotary evaporation to give the crude product.The crude product was subjected to silica gel column chromatography with petroleum ether and ethyl acetate as eluent (volume ratio = 30:1).2-Bromobenzothiazole (light yellow oily liquid, 199 mg, yield 93percent) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With tert.-butylnitrite; copper(ll) bromide In acetonitrile at -5 - 5℃; for 6 h; | 2.2 g (0.012 mol) of copper bromide was added to 20 mL of acetonitrile, cooled to -5 ° C in an ice-salt bath, and 1.75 mL of t-butyl nitrite was slowly added dropwise. After completion of the dropwise addition, reaction was carried out at 0-5 ° C for 30 min. Further, 1.5 g (0. Olmol) of 2-aminobenzothiazole was added,The reaction was carried out for 6 hours. The insoluble matter was filtered off and the filtrate was concentrated to give 1.7 g of a pale yellow solid in a yield of 71.0percent |
57% | With tert.-butylnitrite; copper(I) bromide In acetonitrile at 60℃; for 1 h; | General procedure: To a stirred suspension of CuBr (1.57 g, 10.9 mmol) in MeCN (25 ml) was added tBuONO (1.63 ml, 13.7 mmol) and the mixture was stirred at 60 °C for 10 min. Then 2-amino-6-methylbenzothiazole (14b) (1.50 g, 9.13 mmol) was added to the mixture, and the reaction mixture was stirred at 60 °C for 1 h. After cooled to room temperature, the mixture was poured into 1 N HCl. The resulting precipitate was dissolved into EtOAc, washed with 1 N HCl, brine, dried over Na2SO4, and evaporated. The residue was purified by column chromatography on silica gel with n-hexane-EtOAc (7:1, v/v) as eluent to give the title compound (703 mg, 34percent) as a brown oil. |
56.1% | With tert.-butylnitrite; copper(ll) bromide In acetonitrile for 0.5 h; | To a solution of copper (II) bromide (134mg, 0.600 mmol) in Acetonitrile (1 mL) was added benzo[d]thiazol-2-amine (100mg, 0.666 mmol) at room temperature. t-Butylnitrite (0.106 mL, 0.800 mmol) was then added. Bubbling immediately observed. After30 mm, diluted with EtOAc and washed with 1.0 M HC1 followed by brine. The organic phase was concentrated and purified by ISCO flash chromatography (0-5percent EtOAc/Hex over 20 mm, 24 g silica gel cartridge — product at 2.5percent) to afford Intermediate 256A (80 mg, 0.374 mmol, 56.1percent yield) as a pink oil. LC-MS: Method H, RT = 1.16 mm, MS(ESI) m/z: 214.0, 216.0 (M+H). ‘H NIVIR (4001V11{z, CHLOROFORM-d) 8.00 (d, J=8.1 Hz, 1H), 7.82 (d, J=7.9 Hz, 1H), 7.53-7.37 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With tert.-butylnitrite In hydrogenchloride; hexane; ethyl acetate; acetonitrile | (Step 1) Synthesis of 2-bromobenzothiazole Copper (I) bromide (1.93 g, 13.5 mmol) was suspended in acetonitrile (30 ml). To the resulting suspension was added tert-butyl nitrite (2.00 ml, 16.8 mmol) and the mixture was stirred at 60OEC for 15 minutes. To the reaction mixture was added 2-aminobenzothiazole (1.68 g, 11.2 mmol) and the mixture was stirred at 60OEC for 1 hour. After cooling, the reaction mixture was poured in 1N HCl, followed by extraction with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and distilled under reduced pressure to remove the solvent. The residue was purified by chromatography on a silica gel column, whereby from n-hexane/ ethyl acetate (7:1, v/v) eluate fractions, 2-bromobenzothiazole (1.36 g, 57percent) was obtained as a brown oil. 1H-NMR (CDCl3) δ: 7.39-7.51 (m, 2H), 7.77-7.82 (m, 1H), 7.94-8.00 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The following may be mentioned as examples of compounds of the formula (II):2-chlorobenzothiazole,2-bromobenzothiazole,2-chlorobenzoxazole,2-bromobenzoxazole, and6-chloro-2-bromobenzothiazole. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; | EXAMPLE 48 18.2 g of 2-mercapto-2-phenylacetic acid methyl ester is added to a suspension of 2.4 g of NaH in 200 ml of DMF and the mixture is stirred until the evolution of gas has ceased. 17 g of 2-chlorobenzothiazole (or 21.5 g of <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong>) is then introduced. The mixture is stirred for 5 hours at 80° and is worked up in the customary manner to give 2-(benzothiazol-2-ylthio)-2-phenylacetic acid methyl ester, in the form of an oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With tert.-butylnitrite; copper(ll) bromide; In acetonitrile; at -5 - 5℃; for 6h; | 2.2 g (0.012 mol) of copper bromide was added to 20 mL of acetonitrile, cooled to -5 C in an ice-salt bath, and 1.75 mL of t-butyl nitrite was slowly added dropwise. After completion of the dropwise addition, reaction was carried out at 0-5 C for 30 min. Further, 1.5 g (0. Olmol) of 2-aminobenzothiazole was added,The reaction was carried out for 6 hours. The insoluble matter was filtered off and the filtrate was concentrated to give 1.7 g of a pale yellow solid in a yield of 71.0% |
57% | With tert.-butylnitrite; copper(I) bromide; In acetonitrile; at 60℃; for 1h; | General procedure: To a stirred suspension of CuBr (1.57 g, 10.9 mmol) in MeCN (25 ml) was added tBuONO (1.63 ml, 13.7 mmol) and the mixture was stirred at 60 C for 10 min. Then 2-amino-6-methylbenzothiazole (14b) (1.50 g, 9.13 mmol) was added to the mixture, and the reaction mixture was stirred at 60 C for 1 h. After cooled to room temperature, the mixture was poured into 1 N HCl. The resulting precipitate was dissolved into EtOAc, washed with 1 N HCl, brine, dried over Na2SO4, and evaporated. The residue was purified by column chromatography on silica gel with n-hexane-EtOAc (7:1, v/v) as eluent to give the title compound (703 mg, 34%) as a brown oil. |
56.1% | With tert.-butylnitrite; copper(ll) bromide; In acetonitrile; for 0.5h; | To a solution of copper (II) bromide (134mg, 0.600 mmol) in Acetonitrile (1 mL) was added benzo[d]thiazol-2-amine (100mg, 0.666 mmol) at room temperature. t-Butylnitrite (0.106 mL, 0.800 mmol) was then added. Bubbling immediately observed. After30 mm, diluted with EtOAc and washed with 1.0 M HC1 followed by brine. The organic phase was concentrated and purified by ISCO flash chromatography (0-5% EtOAc/Hex over 20 mm, 24 g silica gel cartridge - product at 2.5%) to afford Intermediate 256A (80 mg, 0.374 mmol, 56.1% yield) as a pink oil. LC-MS: Method H, RT = 1.16 mm, MS(ESI) m/z: 214.0, 216.0 (M+H). ?H NIVIR (4001V11{z, CHLOROFORM-d) 8.00 (d, J=8.1 Hz, 1H), 7.82 (d, J=7.9 Hz, 1H), 7.53-7.37 (m, 2H). |
49% | PREPARATION 2 Preparation of 2-bromobenzothiazole 2-Bromobenzothiazole was prepared from 2-aminobenzothiazole according to the method of Y. Mizuno, K. Adachi, K. Nakamura, Pharm. Bill., 1953, 1, 319, to furnish a white crystalline solid in 49% yield, m.p. 39-40 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | PREPARATION 3 Preparation of 2-bromobenzothiazole 2-Bromo-5-chloropyridine was prepared from 2-amino-5-chloropyridine according to the method of L. C. Craig, J. Amer. Chem. Soc., 1934, 56, 231, to furnish a white crystalline solid in 70percent yield, m.p. 69°-70° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With tert.-butylnitrite; In hydrogenchloride; hexane; ethyl acetate; acetonitrile; | (Step 1) Synthesis of 2-bromobenzothiazole Copper (I) bromide (1.93 g, 13.5 mmol) was suspended in acetonitrile (30 ml). To the resulting suspension was added tert-butyl nitrite (2.00 ml, 16.8 mmol) and the mixture was stirred at 60OEC for 15 minutes. To the reaction mixture was added 2-aminobenzothiazole (1.68 g, 11.2 mmol) and the mixture was stirred at 60OEC for 1 hour. After cooling, the reaction mixture was poured in 1N HCl, followed by extraction with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and distilled under reduced pressure to remove the solvent. The residue was purified by chromatography on a silica gel column, whereby from n-hexane/ ethyl acetate (7:1, v/v) eluate fractions, 2-bromobenzothiazole (1.36 g, 57percent) was obtained as a brown oil. 1H-NMR (CDCl3) delta: 7.39-7.51 (m, 2H), 7.77-7.82 (m, 1H), 7.94-8.00 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate; In acetonitrile; at 150℃; for 1h;Irradiation; | S-ri.S-Benzothiazol-Sigma-yloxyVS-rCd^^-irri.l-dimethylethviydimethvnsilylloxy)-.- methvlethvDoxy"l-N-( 1 -methyl- lH-pyrazol-3 -vDbenzamideCesium carbonate (652 mg, 2.0 mmol) was added to a solution of 3-[((lS)-2-[(l,l- dimethylethyl)(dimethyl)silyl]oxy }- 1 -methylethyl)oxy]-5-hydroxy-N-(l -methyl- IH- pyrazol-3-yl)benzamide (404 mg, 1.0 mmol) and <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong> (216 mg, 1.0 mmol) in acetonitrile (20 mL) and the stirred mixture heated at 15O0C in a Biotage Initiator Microwave apparatus for 1 hour. The mixture was cooled to RT and pressure, poured onto water (300 mL), extracted with ethyl acetate (3 x 100 mL), the combined organic layers washed with brine, dried (MgSO4) and evaporated to a residue which was chromatographed on silica, eluting with with 30percent ethyl acetate in isohexane, to give the desired product (422 mg). 1H NMR delta (CDCl3): 0.0 (d, 6H), 0.8 (s, 9H), 1.3 (d, 3H), 3.65 (d, 2H), 3.7 (s, 3H), 4.5 (m, IH), 6.8 (s, 1H),7.1 (s, IH), 7.25 (m, 2H), 7.4 (m, 3H), 7.7 (m, 2H) and 8.7 (s, IH). m/z 539 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 90℃; | A mixture of <strong>[2516-40-7]2-bromo-benzothiazole</strong> (0.38 g, 1.1 mmol), 4-(4,4,5,5-tetramethyl- [1 ,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1 -carboxylic acid tert-butyl ester (0.5 g, 1.62 mmol), potassium carbonate (0.67 g, 4.85 mmol), Pd(dppf)CI2 (0.132 g, 0.16 mmol) and 4/1 /dioxane/water (10 ml) was degassed for 15 minutes. Then it was heated at 90 °C for overnight. Cooled to room temperature and diluted with EtOAc (200 ml_). The organic layer was washed with water (100 ml), dried over Na2SO4, filtered and concentrated. The residue was purified on silica gel to give the desired product 21 BB (0.4 g, 78percent). |
78% | With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 90℃; | A mixture of <strong>[2516-40-7]2-bromo-benzothiazole</strong> (0.38 g, 1.1 mmol), 4-(4,4,5,5-tetramethyl- [1 ,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester (0.5 g, 1.62 mmol), potassium carbonate (0.67 g, 4.85 mmol), Pd(dppf)CI2 (0.132 g, 0.16 mmol) and 4/1 /dioxane/water (10 ml) was degassed for 15 minutes. Then it was heated at 90 CC for overnight. Cooled to room temperature and diluted with EtOAc (200 ml_). The organic layer was washed with water (100 ml), dried over Na2SO4, filtered and concentrated. The residue was purified on silica gel to give the desired product 21 BB (0.4 g, 78percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | Under nitrogen atmosphere, slowly add phenyl lithium (5 mL, 9. 16 mmol, 2.1 equiv from a solution 1. 8 M in [CYCLOHEXANE/ETHER,] 70/30) to a cold [(-78°C)] solution of commercially available 2-bromo benzothiazole in 30 [ML] of dry THF. After the addition is complete stir the mixture for 5 minutes and add t-butyl lithium (5.6 mL, 9.16 mmol, 2.1 equiv from a solution 1.7 M in pentane). The mixture will turn from a creamy white color to green over [LHOUR.] At this point, rapidly add formyl piperidine (2.4 mL, 21.8 mmol, 5 equiv) dropwise and warm the mixture slowly to (>lhour) [0°C.] Quench the reaction into a mixture of cold saturated [NH4CL] and extract with EtOAc. Separate the phases and back extract the organic one with more EtOAc (three times). Dry the combined organic phases over [MES04,] filter and concentrate aldehyde (50percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;palladium diacetate; triphenylphosphine; In 1,4-dioxane; ethanol; at 100℃; for 24h; | 2,2,2-Trifluoro-N-(6-fluoro-imidazo[1,2-a]pyridin-2-yl)-acetamide (compound c, 6 g, 0.02 mol), <strong>[2516-40-7]2-bromo-1,3-benzothiazole</strong> (6.8 g, 32 mmol), potassium carbonate (7000 mg, 0.05 mol), and triphenylphosphine (1000 mg, 0.005 mol) were diluted with 60 ml of a 2:1 solution of dioxane/ethanol and treated with palladium acetate (500 mg, 0.002 mol). The reaction was heated at 100° C. overnight. The reaction was cooled and resulting solid was filtered and washed with dichloromethane then dried to give 3-(benzo[d]thiazol-2-yl)-6-fluoroimidazo[1,2-a]pyridin-2-amine as a yellow solid. Rf 0.37, 70percent ethyl acetate/hexanes; MS m/z 285 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | General procedure: To a flame-dried reaction vial was added a solution of aryl bromide (1.0 mmol, 1.0 eq.) in 2 mL anhydrous THF. A solution of n-BuLi in hexanes (1.1 mmol, 1.1 eq.) was slowly added at ?78° C. and the temperature was maintained. After 30 min, a solution of oxaziridine (1.2 mmol, 1.2 eq.) in 4 mL anhydrous toluene was added at ?78° C. The reaction was allowed to proceed at ?78° C. for 2 h before being quenched with saturated aqueous NH4Cl. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With potassium carbonate;copper(l) iodide; In N,N-dimethyl-formamide; at 20 - 100℃; | To a solution of 28 mg (0.24 mmol) of L-Proline in N,N-dimethylformamide (3 mL) at ambient temperature was added 51 mg (0.24 mmol) of <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong>, 100 mg (0.72 mmol) of potassium carbonate, and 6 mg (0.03 mmol) of copper iodide. The reaction mixture was stirred at 100° C. overnight. It was then filtered and purified by reverse-phase HPLC (TMC Pro-Pac C18; 0-60percent 0.1percent trifluoroacetic acid in acetonitrile/0.1percent trifluoroacetic acid in water gradient). The pure fractions were lyophilized overnight to give 35 mg 60percent of the title compound as a light brown solid. 1H NMR (DMSO-d6): delta 7.78 (d, J=8.0 Hz, 1 H), 7.45 (d, J=8.0 Hz, 1 H), 7.28 (t, J=7.8 Hz, 1 H), 7.08 (t, J=7.8 Hz, 1 H), 4.48 (d, J=7.3 Hz, 1 H), 3.52-3.61 (m, 2 H), 2.37 (m, 1 H), 2.01-2.11 (m, 3 H). LC/MS 249.3 (M+1) |
60% | To a solution of 28 mg (0.24 mmol) of L-Proline in N, N-dimethylformamide (3 niL) at ambient temperature was added 51 mg (0.24 mmol) of <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong>, 100 mg (0.72 mmol) of potassium carbonate, and 6 mg (0.03 mmol) of copper iodide. The reaction mixture was stirred at 100°C overnight. It was then filtered and purified by reverse-phase HPLC (TMC Pro-Pac C18; 0-60percent 0.1percent trifluoroacetic acid in acetonitrile/0.1percent trifluoroacetic acid in water gradient). The pure fractions were lyophilized overnight to give 35 mg 60percent of the title compound as a light brown solid. NMR (DMSO-d6): delta 7.78 (d, J = 8.0 Hz, 1 H), 7.45 (d, J = 8.0 Hz, 1 H), 7.28 (t, J - 7.8 Hz, 1 H), 7.08 (t, J = 7.8 Hz, 1 H), 4.48 (d, J - 7.3 Hz, Gamma H), 3.52- 3.61 (m, 2 H), 2.37 (m, 1 H), 2.01-2.11 (m, 3 H). LC/MS 249.3 (M+l) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
STEP 2. N-(4-(3,4'-BIPYRIDIN-2-YLOXY)PHENYL)BENZO[D]THIAZOL-2-AMINE A 25 ml round bottomed flask was charged with 4-(3-(pyridin-4-yl)pyridin-2-yloxy)benzenamine (0.1531 g, 0.58 mmol), <strong>[2516-40-7]2-bromobenzo[d]thiazole</strong> (0.1874 g, 0.88 mmol), Palladium acetate (0.0264 g, 0.12 mmol), 2-(dicyclohexylphosphino)biphenyl (0.0878 g, 0.23 mmol), and cesium carbonate (0.077 ml, 0.81 mmol) in toluene/t-BuOH (5/1) at 100° C. overnight. Upon completion, the reaction was allowed to cool to room temperature. The crude product was adsorbed onto a plug of silica gel and chromatographed through a Biotage pre-packed silica gel column (25M), eluding with a gradient of 1percent to 5percent MeOH in DCM. Further purification was performed by reverse-phase preparative HPLC using a Phenomenex Gemini column, 5 micron, 150*30 mm, 0.1percent TFA in ACN/H2O, gradient 10percent to 100percent over 15 min. The product peak fractions were collected and organic solvents were removed. The aqueous solution was diluted with water (5 mL) and sodium bicarbonate was added until the pH ~10. The solution was extracted with DCM. The organic extract was washed with water, brine, dried with magnesium sulfate, filtered, and concentrated to provide N-(4-(3,4'-bipyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine. MS (ESI, pos. ion) m/z: 397.0 (M+1). IC50 (uM) +++++. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 120℃; for 0.25h;Inert atmosphere; Microwave irradiation; | (S)-Methyl 3-methyl-2-(7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzo [b,d]furan-3-sulfonamido)butanoate (216 mg, 0.44 mmol), 2-bromo benzo[d]thiazole (190 mg, 0.89 mmol), Pd(PPh3)4 (40 mg), K2CO3 (123 mg, 0.89 mmol), 2 mL of DME, and 0.5 mL of water were mixed and deoxygenated with nitrogen gas for 10 min. The mixture was stirred in a microwave oven at 120° C. for 15 min, and then purified by flash column chromatography to provide 142 mg of (S)-methyl 2-(7-(benzo[d]thiazol-2-yl)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoate as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21.87% | Example 39 4-(benzo[d]thiazol-2-ylamino)-iV,iV-dicyclopropyl-6-ethyl-l-methyl-l,6- dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide [00281] To a solution of 4-amino-N,N-dicyclopropyl-6-ethyl-l -methyl- 1,6- dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide (example 1J, 21.2 mg, 0.063 mmol) in DMF (626 muKappa) was added sodium hydride (10.02 mg, 0.251 mmol) in one portion. After 20 min, 2-bromo-l,3-benzothiazole (53.6 mg, 0.251 mmol) was added. The reaction mixture was stirred at room temperature for 16h. The reaction mixture was quenched with water and diluted with ethyl acetate. The aqueous layer was extracted with ethyl acetate. The combined organics were washed with 10percent LiCl, dried over anhydrous sodium sulfate, filtered and concentrated in vacuo. The crude residue was purified by flash chromatography using an Isco 4 g column eluting with 0 - 5percent MeOH/CH2Cl2 to yield 4-(benzo[d]thiazol-2-ylamino)-N,N- dicyclopropyl-6-ethyl-l -methyl- l,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7- carboxamide (6.8 mg, 21.87 percent yield) as an off-white solid.[00282] MS (ESI) m/z 472.2 (M+H)[00283] 1H MR (500 MHz, DMSO-d6) delta ppm 8.17 (s, 1H), 7.95 (d, 1H, J= 7.97 Hz), 7.67 (d, 1H, J= 8.25 Hz), 7.39 (t, 1H, J= 7.97 Hz), 7.27 (s, 1H), 7.22 (t, 1H, J = 8.52 Hz), 4.70 (q, 2H, J= 7.06 Hz), 4.06 (s, 3H), 2.88 - 2.99 (m, 2H), 1.65 (br s, 1H), 1.45 (t, 3H, J= 7.01 Hz), 0.74 - 0.84 (m, 4H), 0.64 - 0.73 (m, 4H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 125℃; for 5h; | STEP A:2-Bromo-1,3-benzothiazole (505.5 mg, 2.36 mmol) and N-(2-aminoethyl) carbamic acid tert-butyl ester (1.1356 g, 7.10 mmol) were stirred in a preheated oil bath (125° C.) for 5 h.The solid mass was dissolved in chloroform, and the resulting solution was washed with aqueous sodium bicarbonate then dried, filtered and concentrated to a yield a residue.The residue was purified by flash chromatography, eluting with 60percent ethyl acetate in hexane to yield tert-butyl 2-(benzo[d]thiazol-2-ylamino)ethylcarbamate as a white amorphous solid.1HNMR (DMSO-d6) delta 8.05-8.01 (m, 1H), 7.65 (d, J=7.75 Hz, 1H), 7.37 (d, J=7.92 Hz, 1H), 7.23-7.19 (m, 1H), 7.03-6.98 (m, 1H), 6.96-6.92 (m, 1H), 3.41-3.36 (m, 2H), 3.28-3.12 (m, 2H), 1.37 (s, 9H). MS (MH+)=294. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With dmap; N-ethyl-N,N-diisopropylamine; In ethanol; at 160℃; for 1.25h;microwave conditions; | To the solution of 2-((1 H-indol-3-yl)methyl)-2,9-diazaspiro[5.5]undecan-1-one (60 mg, 0.20 mmol) and <strong>[2516-40-7]2-bromobenzo[d]thiazole</strong> [2516-40-7] (56 mg, 0.26 mmol) in ethanol (0.7 ml) was added DIPEA (176 muIota, 1.0 mmol) and DMAP (1.2 mg, 0.01 mmol). The mixture was heated at 160°C for 1.25 h under microwave conditions. The solvent was evaporated and the residue was pruified by flash chromatography (EtOAc/hexane 2:3) to yield 51 mg (56 percent) of the title compound as a pale yellow solid. [1H NMR (600 MHz, DMSO-cfe) 9 ppm 10.96 (br. s., 1 H), 7.76 (d, J=7.9 Hz, 1 H), 7.54 (d, J=8.1 Hz, 1 H), 7.44 (d, J=7.9 Hz, 1 H), 7.34 (d, J=8.1 Hz, 1 H), 7.22 - 7.32 (m, 2 H), 7.01 - 7.1 1 (m, 2 H), 6.96 (t, J=7.3 Hz, 1 H), 4.63 (s, 2 H), 3.82 - 3.96 (m, 2 H), 3.38 - 3.49 (m, 2 H), 3.17 (t, J=5.9 Hz, 2 H), 2.06 - 2.18 (m, 2 H), 1.74 - 1.84 (m, 2 H), 1.61 - 1.74 (m, 2 H), 1.53 (d, J=13.7 Hz, 2 H); LCMS Rtc = 2.37 min, [M+H]+ = 431.2]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridinium p-toluenesulfonate; In 5,5-dimethyl-1,3-cyclohexadiene; for 10h; | General procedure: A mixture of 2-bromo-6-methylbenzothiazole (15b) (703 mg, 3.08 mmol), methyl 4-amino-3-chlorophenylacetate (16a) (615 mg, 3.08 mmol), and PPTS (232 mg, 0.92 mmol) in xylene (10 ml) was refluxed for 10 h. After cooled to room temperature, the solvent was evaporated. The residue was purified by column chromatography on silica gel with n-hexane-EtOAc (6:1, v/v) as eluent to give methyl [3-chloro-4-(6-methyl-2-benzothiazolyl)aminophenyl]acetate (274 mg, 26percent) as a pale yellow oil |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridinium p-toluenesulfonate; In 5,5-dimethyl-1,3-cyclohexadiene; for 10h; | General procedure: A mixture of 2-bromo-6-methylbenzothiazole (15b) (703 mg, 3.08 mmol), methyl 4-amino-3-chlorophenylacetate (16a) (615 mg, 3.08 mmol), and PPTS (232 mg, 0.92 mmol) in xylene (10 ml) was refluxed for 10 h. After cooled to room temperature, the solvent was evaporated. The residue was purified by column chromatography on silica gel with n-hexane-EtOAc (6:1, v/v) as eluent to give methyl [3-chloro-4-(6-methyl-2-benzothiazolyl)aminophenyl]acetate (274 mg, 26percent) as a pale yellow oil |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate;tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 160℃; for 0.166667h;Microwave irradiation; | Example A4, Step 2. A solution of the boric ester (e.g., 8,8-dimethyl-3-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)-8,9-dihydro-6H-pyrido[2,l-]quinazolin-l l(7H)- one, 1 equiv), aryl bromide (e.g., 2-bromobenzo[if]thiazole, 1.5 equiv), CS2CO3 (2 equiv), tetrakis(triphenylphosphine)palladium (0.1 equiv) in DMF was warmed to 160 °C by microwave reaction for 10 min. After cooling to room temperature, the reaction mixture was diluted 3/40 and extracted with EtOAc. The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration, the residue was purified by preparative chromatography to give the C-C coupling product (e.g., 3- (benzo[ii]thiazol-2-yl)-8,8-dimethyl-8,9-dihydro-6H-pyrido[2,l-]quinazolin-l l(7H)- one). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; palladium diacetate; triphenylphosphine; In tetrahydrofuran; at 60℃; for 24h;Inert atmosphere; | General procedure: Pd(OAc)2-PPh3, Pd2(dba)3-tbpf, Pd2(dba)3-DavePhos Pd2(dba)3-P(t-Bu)3 Pd2(dba)3-XantPhos and Pd(OAc)2-XPhos. Anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes, then Pd(OAc)2 (7.2 mg, 0.033 mmol, 5 mol%) and PPh3 (17.7 mg, 1.132 mmol, 20 mol%) were added and the resulting mixture stirred at room temperature for 30 min. The halogenated heterocycle (0.66 mmol), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature or heated at 65 C under argon for the proper time. The residue was taken up in brine and extracted with ethyl acetate. The organic phase was separated, dried, the solvent was evaporated and the residue was purified by flash chromatography (mixtures of petroleum ether and ethyl acetate) to give pure hydrodehalogenated heterocycles |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; copper(l) iodide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 4h;Inert atmosphere; | [0887] Compound 81 b (95.0 mg, 0.23 0 mmol) and 2-bromothiazole (430 mg, 2.00 mmol) were placed in a vial andpurged with Argon. Anhydrous DMF (2 mL) and DIEA(0.410 mL, 2.35 mmol) were added. The mixture wasdegassed and purged with Argon. Cui (2.24 mg, 0.0120mmol) and dichloro(1, 1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloromethane adduct (16.5 mg, 0.0230mmol) were added. The reaction was stirred at rt for 4 h. Thereaction was filtered through a padofdiatomaceous earth andthe filter cake was rinsed with EtOAc. The combined filtrateswere washed with brine and water, dried, and concentrated.The residue was purified with preparative TLC (EtOAc/dichloromethane; 3:7) to obtain compound 81c. Mass Spectrum (LCMS, ESI pos.): Calcd. for C30H28N5 0 3 S: 538.2(M+H). found: 538.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; at 160℃; for 24h;Sealed tube; | Preparation of 2-[2-benzothiazolyloxy1iodobenzene A mixture of 2-bromobenzothiazoie (2.0 g, 9.3 mmot), 2-iodophenoi (2.16 g, 9.8 mmoi) and potassium carbonate (2.6 g, 18.8 mmo) was stirred at 160 °C for 24 h in a sealed tube. At the end of the reaction the mixture was diluted with water and extracted with ethyl acetate. The organic extract was washed with 10percent NaOH aqueous solution, dried over magnesium sulfate and the filtrate concentrated in vacuo to give a yellow viscous oil. The residue was purified by chromatography through a column of silica gel, eiuting with ethy acetate in n-hexane to afford the product after removal of the volattles in vacuo. 1H NMR; delta (CDCI3): 7.90 (dd, 1H, J = 7.6 Hz and 1.4 Hz, aromatics,), 7.74 - 7.67 (br s, 1H, aromatics), 7.74 - 7.67 (br s, 1 H, aromatics), 7.45 - 7.36 (m, 3H, aromatics), 7.30 - 7.27 (m, 1 H, aromatics), 7.07 - 7.03 (m, 1 H, aromatics). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; at 70℃; for 15h;Inert atmosphere; | 9-Ethyl-3- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) -9H-carbazole (1 g, 3.1 mmol) is dissolved in the THF (20 mL). <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong> (0.663 g, 3.1 mmol), Pd (PPh3) 4 (0.179 g, 0.155 mmol), Na2CO3 (0.985 g, 9.3 mmol) and distilled water (4 mL) was added a After 15 hours the 70 degree in a nitrogen atmosphere heated at. After the reaction mixture was poured into distilled water (300 mL) Separate the organic layer with ethyl acetate, dry over MgSO4 and evaporate solvents. Column with ethyl acetate / hexane: separate the compound (3) by the (1 2) as a developing solvent to obtain the compound (2) to 65percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With sodium t-butanolate; In N,N-dimethyl-formamide; at 80℃; for 12h;Inert atmosphere; | The 1,10-phenanthroline 2,2,3,3-tetrafluoropropyl ether copper (I) prepared in Example 2,In a nitrogen atmosphere, a polytetrafluoroethylene magnet was placed in the reactor,Was added 0.36 mmol of 1,1,10-phenanthroline 2,2,3,3-tetrafluoropropyl ether copper (I) (phen) 2Cu (OCH2CF2CF2H)0.3 mmol of <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong>,0.3 mmol of sodium tert-butoxide and 3 mL of N, N-dimethylformamide solvent,And heated in a closed system at 80 ° C for 12 h, cooled to room temperature,Extracted with 3 x 10 mL of ether, the extracts were combined, concentrated,The resulting residue was subjected to silica gel column chromatography,With ether: n-pentane = 10: 1 as eluent,To give 2- (2,3,3,3-tetrafluoropropoxy) benzothiazole with a yield of 96percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76.1% | With sodium hydrogen sulfide; In ethanol;Reflux; | 2.1 g (0.01 mol) of <strong>[2516-40-7]2-<strong>[2516-40-7]bromobenzothiazole</strong></strong> and 1.2 g of sodium hydrosulfide were added to 50 mL of anhydrous ethanol and heated to refluxThe filtrate was concentrated, washed several times, filtered and dried to give 1.6 g of an off-white solid, yield: 76.1percent |
7% | With thiourea; In ethanol; for 13h;Reflux; | General procedure: The corresponding halide reagent (1mmol) was added to a mixture of thiourea (1.1mmol) (compounds a) or selenourea (compounds b) in absolute ethanol or dry methanol (20mL) for compound 1b. The mixture was stirred at reflux for 0.5?15h. The product was isolated by filtration or by rotatory evaporation of the solvent under vacuum and purified by recrystallization, washing or column chromatography. |
Tags: 2516-40-7 synthesis path| 2516-40-7 SDS| 2516-40-7 COA| 2516-40-7 purity| 2516-40-7 application| 2516-40-7 NMR| 2516-40-7 COA| 2516-40-7 structure
[ 3507-17-3 ]
2-Bromo-6-chlorobenzo[d]thiazole
Similarity: 0.87
[ 2941-58-4 ]
2-Bromo-6-methoxybenzothiazole
Similarity: 0.81
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