[ CAS No. 59565-54-7 ] {[proInfo.proName]}

Name: 59565-54-7|5-(o-Tolyl)-1,3,4-thiadiazol-2-amine|95%
Brand: Ambeed
SKU: A193556
Price: 6.0 USD
Availability: InStock
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Quality Control of [ 59565-54-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 59565-54-7 ]

Product Details of [ 59565-54-7 ]

CAS No. :	59565-54-7	MDL No. :	MFCD00652823
Formula :	C₉H₉N₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGYAMNLNFAVLLE-UHFFFAOYSA-N
M.W :	191.25	Pubchem ID :	590958
Synonyms :

Calculated chemistry of [ 59565-54-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	80.04 Å²

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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.257 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0856 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0648 mg/ml ; 0.000339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Safety of [ 59565-54-7 ]

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 [ 59565-54-7 ]

* 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.

Upstream synthesis route of [ 59565-54-7 ]
Downstream synthetic route of [ 59565-54-7 ]

[ 59565-54-7 ] Synthesis Path-Upstream 1~4

1
[ 118-90-1 ]
[ 79-19-6 ]
[ 59565-54-7 ]

Reference： [1] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 8, p. 2345 - 2350
[2] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 3, p. 1011 - 1016
[3] Journal of Medicinal Chemistry, 1988, vol. 31, # 5, p. 902 - 906
[4] Heterocyclic Communications, 2007, vol. 13, # 6, p. 387 - 392
[5] European Journal of Medicinal Chemistry, 2009, vol. 44, # 7, p. 2782 - 2786
[6] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4292 - 4295
[7] Asian Journal of Chemistry, 2012, vol. 24, # 6, p. 2739 - 2743
[8] Journal of the Chemical Society of Pakistan, 2013, vol. 35, # 5, p. 1349 - 1353
[9] RSC Advances, 2014, vol. 4, # 99, p. 55827 - 55831
[10] Oriental Journal of Chemistry, 2015, vol. 31, # 4, p. 1873 - 1885

2
[ 5706-81-0 ]
[ 59565-54-7 ]

Reference： [1] Catalysis Letters, 2018, vol. 148, # 11, p. 3486 - 3491

3
[ 2290-65-5 ]
[ 7658-80-2 ]
[ 59565-54-7 ]

Reference： [1] RSC Advances, 2013, vol. 3, # 19, p. 6813 - 6816

4
[ 529-20-4 ]
[ 59565-54-7 ]

Reference： [1] Catalysis Letters, 2018, vol. 148, # 11, p. 3486 - 3491

[ 59565-54-7 ] Synthesis Path-Downstream 1~88

1
[ 104-88-1 ]
[ 59565-54-7 ]
[ 59565-55-8 ]

Reference： [1]Journal of the Indian Chemical Society,1975,vol. 52,p. 1200 - 1201

2
[ 123-08-0 ]
[ 59565-54-7 ]
[ 59565-62-7 ]

Reference： [1]Journal of the Indian Chemical Society,1975,vol. 52,p. 1200 - 1201

3
[ 7653-33-0 ]
[ 59565-54-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 518 - 520

4
[ 1147550-11-5 ]
[ 98-88-4 ]
[ 59565-54-7 ]
[ 79225-77-7 ]
[ 120450-42-2 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 997 - 1000

5
[ 98-88-4 ]
[ 59565-54-7 ]
[ 79225-77-7 ]
[ 120450-42-2 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 997 - 1000

6
[ 118-90-1 ]
[ 79-19-6 ]
[ 59565-54-7 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Substituted-5-phenyl-1, 3, 4-thiadiazol-2-amine (5)was synthesized by according to reportedliterature 2 Equimolar mixture of substituted benzoicacid and semicarbazide in 100ml round bottom flask,POCl3(13 ml) were added to it and heated at 75 0Cfor half an hour. After cooling down to roomtemperature then add water. The reaction mixturewas reflux for 4 hr, after cooling the mixture wasbasified to PH-8 by drop wise addition of 50 %NaOH solution under the stirring. The precipitatewas filtered and recrystallized from ethanol toobtained pure yield of compounds. 5-phenyl-1,3,4-thiadiazol-2-amine
		General procedure: A mixture ofcorresponding acid, 1 (2.00 mmol), and POCl3 (0.80 ml) wasstirred for 20 min at room temperature. Then, thiosemicarbazide(2.0 mmol, 0.182 g) was added, and theresulting suspension was refluxed for 1 h. After cooling theflask in an ice bath, 2.4 ml of distilled water was addedcarefully, and refluxwas continued for 1 h. The mixturewasthen cooled to the room temperature, saturated aqueoussolution of NaOH was added until pH 8.5 was reached, andthe suspensionwas stirred for 1 h at the room temperature.The formed precipitate of the corresponding 2-amino-1,3,4-thiadiazole derivative (2aeo) was then filtrated, driedover CaCl2, and recrystallized from hot 50% aqueous EtOH.

Reference： [1]Bulletin of the Korean Chemical Society,2010,vol. 31,p. 2345 - 2350
[2]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1011 - 1016
[3]Journal of Medicinal Chemistry,1988,vol. 31,p. 902 - 906
[4]Heterocyclic Communications,2007,vol. 13,p. 387 - 392
[5]European Journal of Medicinal Chemistry,2009,vol. 44,p. 2782 - 2786
[6]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4292 - 4295
[7]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743
[8]Journal of the Chemical Society of Pakistan,2013,vol. 35,p. 1349 - 1353
[9]RSC Advances,2014,vol. 4,p. 55827 - 55831
[10]Oriental Journal of Chemistry,2015,vol. 31,p. 1873 - 1885
[11]Comptes Rendus Chimie,2019,vol. 22,p. 585 - 598

7
[ 122-51-0 ]
[ 59565-54-7 ]
N-(5-o-Tolyl-[1,3,4]thiadiazol-2-yl)-formimidic acid ethyl ester [ No CAS ]
N,N'-bis<5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl>formamidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

8
[ 532-55-8 ]
[ 59565-54-7 ]
[ 79225-77-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 518 - 520

9
[ 64-18-6 ]
[ 59565-54-7 ]
[ 113113-46-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

10
[ 35266-49-0 ]
[ 59565-54-7 ]
[ 113113-21-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

11
[ 2208-07-3 ]
[ 59565-54-7 ]
N-(5-o-Tolyl-[1,3,4]thiadiazol-2-yl)-acetimidic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

12
[ 58903-20-1 ]
[ 59565-54-7 ]
[ 79225-88-0 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 518 - 520

13
[ 75-15-0 ]
[ 59565-54-7 ]
[ 74-88-4 ]
[ 113113-54-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

14
[ 59565-54-7 ]
[ 40642-55-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 902 - 906

15
[ 123-11-5 ]
[ 59565-54-7 ]
[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-(5-o-tolyl-[1,3,4]thiadiazol-2-yl)-amine [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1994,vol. 71,p. 201 - 202

16
[ 536-38-9 ]
[ 59565-54-7 ]
[ 73653-90-4 ]

Reference： [1]Journal of the Chinese Chemical Society,1994,vol. 41,p. 617 - 619

17
[ 25917-49-1 ]
[ 59565-54-7 ]
[ 73653-90-4 ]

Reference： [1]Journal of the Chinese Chemical Society,1994,vol. 41,p. 617 - 619

18
[ 7257-94-5 ]
[ 59565-54-7 ]
[ 73653-80-2 ]

Reference： [1]Journal of the Chinese Chemical Society,1994,vol. 41,p. 617 - 619

19
[ 98475-05-9 ]
[ 59565-54-7 ]
6-(4-Bromo-phenyl)-2-o-tolyl-imidazo[2,1-b][1,3,4]thiadiazole [ No CAS ]

Reference： [1]Journal of the Chinese Chemical Society,1994,vol. 41,p. 617 - 619

20
[ 59565-54-7 ]
[ 153560-02-2 ]
[ 73653-85-7 ]

Reference： [1]Journal of the Chinese Chemical Society,1994,vol. 41,p. 617 - 619

21
[ 4737-20-6 ]
[ 59565-54-7 ]
C₁₈H₁₆N₄OS [ No CAS ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,2007,vol. 182,p. 2491 - 2496

22
[ 59565-54-7 ]
[ 113113-47-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

23
[ 59565-54-7 ]
[ 110718-34-8 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

24
[ 59565-54-7 ]
1-Methyl-3-(5-o-tolyl-[1,3,4]thiadiazol-2-yl)-thiourea [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

25
[ 59565-54-7 ]
[ 113457-01-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

26
[ 59565-54-7 ]
[ 113113-25-0 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

27
[ 59565-54-7 ]
[ 110718-35-9 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

28
[ 59565-54-7 ]
[ 110718-33-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

29
[ 59565-54-7 ]
[ 65871-41-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 902 - 906

30
[ 59565-54-7 ]
[ 113113-22-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

31
[ 59565-54-7 ]
2-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]imino}imidazolidine hydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

32
[ 59565-54-7 ]
[ 113112-91-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

33
[ 59565-54-7 ]
[ 113112-90-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

34
[ 59565-54-7 ]
[ 113112-92-8 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

35
[ 59565-54-7 ]
[ 113112-96-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

36
[ 59565-54-7 ]
[ 113113-38-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

37
[ 59565-54-7 ]
[ 113113-43-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

38
[ 59565-54-7 ]
[ 113113-05-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

39
[ 59565-54-7 ]
[ 113112-94-0 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

40
[ 59565-54-7 ]
[ 113112-95-1 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

41
[ 59565-54-7 ]
[ 113112-93-9 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

42
[ 59565-54-7 ]
[ 113113-02-3 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

43
[ 59565-54-7 ]
[ 113113-06-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

44
[ 59565-54-7 ]
[ 113113-39-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

45
[ 59565-54-7 ]
[ 113112-01-9 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

46
[ 59565-54-7 ]
[ 113113-41-0 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

47
[ 59565-54-7 ]
[ 113113-18-1 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

48
[ 59565-54-7 ]
[ 113113-40-9 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

49
[ 59565-54-7 ]
[ 113113-04-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

50
[ 59565-54-7 ]
[ 113113-03-4 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

51
[ 59565-54-7 ]
[ 113112-98-4 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

52
[ 59565-54-7 ]
[ 113112-99-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

53
[ 59565-54-7 ]
[ 113113-19-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 906 - 913

54
[ 59565-54-7 ]
[ 110718-31-5 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

55
[ 59565-54-7 ]
[ 110718-32-6 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 7 - 11

56
[ 59565-54-7 ]
[ 120450-66-0 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 997 - 1000
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 997 - 1000

57
[ 59565-54-7 ]
[ 79225-93-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 518 - 520

58
[ 59565-54-7 ]
[ 79226-04-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 518 - 520

59
[ 70-11-1 ]
[ 59565-54-7 ]
[ 73653-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide;	(a) 19.1 g (0.1 mol) of <strong>[59565-54-7]2-amino-5-(2-methylphenyl)-1,3,4-thiadiazole</strong>, melting point 193 C., together with 20 g of alpha-bromoacetophenone are heated to 120 C. in 100 ml of dimethylformamide for 3 hours, whilst stirring. The solvent is largely distilled off, the residue is triturated with water and the precipitate is filtered off and recrystallized from alcohol. 18.6 g, corresponding to 65% of theory, of colourless crystals of melting point 160 C. are obtained.

Reference： [1]Patent: US4265898,1981,A

60
ammonium thiocyanate [ No CAS ]
[ 67305-24-2 ]
[ 59565-54-7 ]
[ 1023696-91-4 ]

Reference： [1]Heterocyclic Communications,2007,vol. 13,p. 387 - 392

61
[ 28361-38-8 ]
[ 59565-54-7 ]
[ 1117877-47-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 31 - 35

62
[ 4023-34-1 ]
[ 59565-54-7 ]
[ 391863-46-0 ]

Reference： [1]European Journal of Medicinal Chemistry,2009,vol. 44,p. 2782 - 2786
[2]Journal of the Chemical Society of Pakistan,2013,vol. 35,p. 1349 - 1353

63
[ 4442-54-0 ]
[ 59565-54-7 ]
[ 1186388-59-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 4292 - 4295

64
[ 79-04-9 ]
[ 59565-54-7 ]
[ 148989-33-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2010,vol. 31,p. 2345 - 2350
[2]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1011 - 1016

65
[ 59565-54-7 ]
[ 1248828-20-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1011 - 1016

66
[ 59565-54-7 ]
[ 1248828-26-3 ]

Reference： [1]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1011 - 1016

67
[ 59565-54-7 ]
[ 1248828-35-4 ]

Reference： [1]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1011 - 1016

68
[ 1441-85-6 ]
[ 59565-54-7 ]
[ 1374152-08-5 ]

Yield	Reaction Conditions	Operation in experiment
49.6%	With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 8h;	General procedure: Added 2-chloroselenide benzoyl chloride (5.4mmol) and 2-amino-5-substituted-1,3,4-thiadiazole (4mmol) in DMF (30mL), stirring to dissolve. Then, added triethylamine (8.4mmol), stirred for 8-12h at room temperature, when plenty of target compounds were observed by TLC, moved the reaction solution to 200 mL ice water, and the mixture was extracted with ethyl acetate and washed with water. The organic extracts was dried over MgSO4, filtered, concentrated. and the residue was purified by silica gel column to obtain compound 6.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 3191 - 3193

69
[ 4530-20-5 ]
[ 59565-54-7 ]
C₁₆H₂₀N₄O₃S [ No CAS ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

70
[ 13734-41-3 ]
[ 59565-54-7 ]
C₁₉H₂₆N₄O₃S [ No CAS ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

71
[ 69209-72-9 ]
[ 59565-54-7 ]
C₂₄H₃₅N₅O₄S [ No CAS ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

72
[ 69209-72-9 ]
[ 59565-54-7 ]
[ 1385074-38-3 ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

73
[ 59565-54-7 ]
[ 1385074-28-1 ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

74
[ 59565-54-7 ]
[ 1385074-30-5 ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 2739 - 2743

75
[ 2290-65-5 ]
[ 7658-80-2 ]
[ 59565-54-7 ]

Reference： [1]RSC Advances,2013,vol. 3,p. 6813 - 6816

76
[ 59944-65-9 ]
[ 59565-54-7 ]
[ 1430197-25-3 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; for 5h;Reflux;	General procedure: The crude 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride(1.0 mmol) in tetrahydrofuran (10 mL) was added slowly to a stirred solution of 5-substituted-1,3,4-thiadiazol-2-amine (1.0 mmol) and triethylamine (1.5 mmol) in tetrahydrofuran (15 mL) and refluxed for 5 h. Then the solution was concentrated in vacuo and diluted with CH2Cl2 (60 mL), and washed with saturated sodium bicarbonate solution and brine successively. The organic extract was separated, dried, filtered, concentrated and purified by silica gel chromatography to afford the desired title compounds.

Reference： [1]Letters in drug design and discovery,2014,vol. 11,p. 940 - 943

77
[ 869186-74-3 ]
[ 59565-54-7 ]
4-(methoxymethyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 72h;	To a solution of the compound of intermediate 49 (1.00 g, 4.74 mmol) and 5-(2-methylphenyl)-l,3,4- thiadiazol-2-amine (755 mg, 3.95 mmol) in DMF (15 mL) was added (benzotriazol-1- yloxy)tripyrrolidinophosphonium hexafluorophosphate (PYBOP, 4.11 g, 7.89 mmol, 2 equiv) followed by diisopropylethylamine (3.4 mL, 19.7 mmol, 5 equiv). The resulting mixture was stirred at room temperature for 3 days. After concentration, the remaining solid was triturated with a mixture of 100 mL of water and 70 mL of ethanol, stirred for 30 minutes, collected by filtration and dried. The remaining solid was triturated with 100 mL of ethanol, stirred under reflux, collected by filtration and dried to yield the title compound (1.27 g, 75% of theory). 1H-NM (400 MHz, DMSO-d6): delta [ppm]= 2.54 (s, 3H), 3.41 (s, 3H), 4.86 (s, 2H), 7.34 - 7.40 (m, 1H), 7.40 - 7.47 (m, 2H), 7.71 (d, 1H), 7.92 (d, 1H), 8.48 (dd, 1H), 8.84 (d, 1H), 13.64 (s, 1H). LC-MS (Method 3): Rt = 0.71 min; MS (ESIpos): m/z = 385 [M+H]+.

Reference： [1]Patent: WO2014/147021,2014,A2 .Location in patent: Page/Page column 190

78
3-[(4-methylpiperazin-1-yl)acetyl]amino}-4-(trifluoromethoxy)benzoic acid hydrochloride [ No CAS ]
[ 59565-54-7 ]
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylpiperazin-1-yl)acetyl]amino}-4-(trifluoromethoxy)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;	To a solution of the compound of intermediate 126 (150 mg, 0.32 mmol) and 5-(2-methylphenyl)- l,3,4-thiadiazol-2-amine (123 mg, 0.64 mmol, 2 equiv) in DMF (2.0 mL) was added (benzotriazol-1- yloxy)tripyrrolidinophosphonium hexafluorophosphate (PYBOP, 334 mg, 0.64 mmol, 2 equiv) and diisopropylethylamine (0.28 mL, 1.60 mmol, 5 equiv). The resulting mixture was stirred at room temperature over night and was then concentrated. Purification by HPLC (Waters Autopurificationsystem, column: XBrigde C18 5muiotatauiota 100x30 mm, solvent: water / methanol + 0.2% ammonia (32%) gradient, rate: 70 mL/min, temperature: room temperature) yielded 65.0 mg (34% of theory) of the title compound. 1H-NM (300 MHz, DMSO-d6): delta [ppm] = 2.23 (s, 3H), 2.53 (s, 3H), 2.55 - 2.67 (m, 5H), 3.23 (s, 2H), 7.31 - 7.47 (m, 3H), 7.63 (d, 1H), 7.70 (d, 1H), 8.01 (dd, 1H), 8.99 (d, 1H), 9.93 (s, 1H), 13.09 (s, 1H). LC-MS (Method 3): Rt = 0.77 min; MS (ESIpos): m/z = 535 [M+H]+.

Reference： [1]Patent: WO2014/147021,2014,A2 .Location in patent: Page/Page column 291; 292

79
3-amino-4-(difluoromethoxy)benzoic acid [ No CAS ]
[ 59565-54-7 ]
3-amino-4-(difluoromethoxy)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;	To a solution of the compound of intermediate 141 (0.50 g, 2.46 mmol) and 5-(2-methylphenyl)- l,3,4-thiadiazol-2-amine (941 mg, 4.92 mmol, 2 equiv) in DMF (8 mL) was added (benzotriazol-1- yloxy)tripyrrolidinophosphonium hexafluorophosphate (PYBOP, 2.56 g, 4.92 mmol, 2 equiv) followed by diisopropylethylamine (2.1 mL, 12.3 mmol, 5 equiv). The resulting mixture was stirred at room temperature over night and was then concentrated. The remaining solid was triturated with 15 mL of ethanol, stirred for 15 minutes, collected by filtration and dried. The remaining solid was triturated with 30 mL of ethanol, stirred for 15 minutes at 80 C, collected by filtration at 55 C and dried. The residue (0.25 g) was purified using HPLC (column: chromatorex C18, IotaOmicronmuiotatauiota, 195x51mm, mobile phase: acetonitrile/water gradient) to give the title compound (404 mg, 42%). 1H-NM (400 MHz, DMSO-d6): delta [ppm]= 2.53 (s, 3H), 5.42 (s, 2H), 7.13 (d, 1H), 7.21 (t, 1H), 7.33 - 7.45 (m, 4H), 7.48 (d, 1H), 7.70 (d, 1H), 12.97 (s, 1H). LC-MS (Method 1): Rt = 1.26 min; MS (ESIpos): m/z = 377 [M+H]+.

Reference： [1]Patent: WO2014/147021,2014,A2 .Location in patent: Page/Page column 188; 189

80
3-[(morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzoic acid [ No CAS ]
[ 59565-54-7 ]
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[(morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
5%	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 72h;	To a solution of the compound of intermediate 21 (150 mg, 0.43 mmol) and 5-(2-methylphenyl)- l,3,4-thiadiazol-2-amine (165 mg, 0.86 mmol, 2 equiv) in DMF (2 mL) was added (benzotriazol-1- yloxy)tripyrrolidinophosphonium hexafluorophosphate (PYBOP, 448 mg, 0.86 mmol, 2 equiv) and diisopropylethylamine (0.38 mL, 2.15 mmol, 5 equiv). The resulting mixture was stirred at room temperature for 3 days, then triturated with ethanol and water and stirred for 15 minutes. The precipitate was collected by filtration and dried under reduced pressure. Purification by HPLC (method 2) yielded 10.3 mg (5% of theory) of the title compound. XH-NMR (500 MHz, DMSO-d6): delta [ppm] = 2.54 (s, 3H), 2.56 - 2.61 (m, 4H), 3.24 (s, 2H), 3.63 - 3.68 (m, 4H), 7.34 - 7.39 (m, IH), 7.40 - 7.46 (m, 2H), 7.65 (d, IH), 7.71 (d, IH), 8.02 (dd, IH), 8.95 (d, IH), 9.93 (s, IH), 13.34 (s, IH). LC-MS (Method 4): Rt = 1.22 min; MS (ESIpos): m/z = 522 [M+H]+.

Reference： [1]Patent: WO2014/147021,2014,A2 .Location in patent: Page/Page column 259

81
[ 105-56-6 ]
[ 59565-54-7 ]
C₁₂H₉N₃OS [ No CAS ]

Reference： [1]RSC Advances,2014,vol. 4,p. 55827 - 55831

82
4-(5-chloro-4-formyl-3-methyl-1H-pyrazol-1-yl)benzenesulfonamide [ No CAS ]
[ 59565-54-7 ]
(E)-4-(5-chloro-3-methyl-4-(((5-(o-tolyl)-1,3,4-thiadiazol-2-yl)imino)methyl)-1H-pyrazol-1-yl)benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With acetic acid; In ethanol; for 6h;Reflux;	General procedure: In a 100ml of round-bottom flask, aequimolar mixture compound(4)were dissolve in30 ml of absolute ethanol, catalytic amount ofGlacial acidic acid (0.3ml) added to it. Equimolaramount of compound(5)was added and the mixturewas refluxed for 6 hr. The reaction was monitoredby TLC until the disappearance of starting materials,precipitates come out and filtered, washed withEthanol, dried and recrystallized from ethanol toobtained white solid product. Progress of thereaction was checked by TLC using ethyl acetate:hexane (8:2) as solvent system.

Reference： [1]Oriental Journal of Chemistry,2015,vol. 31,p. 1873 - 1885

83
[ 529-20-4 ]
[ 59565-54-7 ]

Reference： [1]Catalysis Letters,2018,vol. 148,p. 3486 - 3491

84
[ 5706-81-0 ]
[ 59565-54-7 ]

Yield	Reaction Conditions	Operation in experiment
	With iodosylbenzene; dihydrogen peroxide; acetic acid; In dimethyl sulfoxide; at 60℃; for 4h;Green chemistry;	General procedure: To a mixture of thiosemicarbazide (3, 0.5mmol), sodiumacetate (0.5mmol), aldehyde (2, 0.5mmol), 3mL of solvent(vH2O:vEtOH=1:1) was successively added into the tube andstirred for 15min at room temperature. After the reactionwas completed, the solvent was evaporated under reducedpressure and the residue was redissolved in DMSO (3mL),followed by addition of acetic acid (2 equiv), PhI (10mol%)and H2O2(2 equiv) in sequence, and then stirred at 60Cfor 4h (monitored by TLC). After allowing to attain roomtemperature, the saturated solution of Na2S2O3(5mL) wasadded to the reaction mixture in order to quench and then themixture was extracted with ethyl acetate (3 × 10mL). Thecombined organic layer was dried over anhydrous MgSO4and concentrated. Finally, the residue was purified by flashcolumn chromatography on silica gel using a mixture of ethylacetate and petroleum ether as eluent to give the products.

Reference： [1]Catalysis Letters,2018,vol. 148,p. 3486 - 3491

85
[ 762-42-5 ]
[ 59565-54-7 ]
methyl 7-oxo-2-o-tolyl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	In tetrahydrofuran; at 25℃; for 8h;Sonication;	General procedure: 2-Amino-5-substituted-1,3,4-thiadiazole (1.0 mmol), dimethyl acetylenedicarboxylate (DMAD, 1.1 mmol), and THF (10 mL) were mixed in a 25 mL round-bottom flask at room temperature. The reaction mixture was subjected to ultrasonic radiation for 8 h and then to rotary evaporation to remove the solvent. The resulting residue was purified by silica column chromatography using hexanes/AcOEt (5:1) as the eluent to yield the target compound.

Reference： [1]Tetrahedron Letters,2019,vol. 60,p. 1399 - 1403

86
[ 83759-00-6 ]
[ 59565-54-7 ]
3,4-dihydroxy-N-(5-(o-tolyl)-1,3,4-thiadiazol-2-yl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; In 1,4-dioxane; at 20℃; for 24h;Reflux;	To the mixtureof 3,4-dihydroxybenzoic acid (2.00 mmol, 0.308 g) in drydichloromethane (8.0 ml), SOCl2 (20.00 mmol, 1.5 mL) wasslowly added, followed by two drops of DMF. The resultingmixture was then stirred for 2 h at room temperature. Afterward,the solvent was evaporated under reduced pressure,and the excess of SOCl2 was removed by azeotropicdistillation with toluene. Corresponding substituted 2-amino-1,3,4-thiadiazole, 2aeo (1.00 mmol), NaHCO3(2.00 mmol, 0.168 g), and dry dioxane (10.0 ml) were addedto the formed acid chloride, without previous isolation, andthe mixture was then refluxed for 24 h. Afterward, thesolvent was evaporated under reduced pressure, 15.0 mL ofH2O was added to the residue, as well as solid Na2CO3, untilpH 9 was reached, and the formed suspension was stirredfor 30 min at the room temperature, filtrated, washed withwater, and dried over CaCl2. The final compounds wereobtained with satisfactory purity, but to obtain compoundswith very high purity, they can be subjected to furtherpurification by recrystallization from a hot aqueous solutionof 50% EtOH, for 3l, 65% EtOH, for 3b and 3o, 70% EtOH,for 3a, 3c, 3f, and 3n, 75% EtOH, for 3m, 80% EtOH, for 3k,85% EtOH, for 3d and 3e, 90% EtOH, for 3j and 3g, and 96%EtOH, for 3h and 3i.

Reference： [1]Comptes Rendus Chimie,2019,vol. 22,p. 585 - 598

87
[ 529-19-1 ]
[ 79-19-6 ]
[ 59565-54-7 ]

Yield	Reaction Conditions	Operation in experiment
58.1%	With trifluoroacetic acid; at 80℃;Reflux;	General procedure: Trifluoroacetic acid (4 mL) was added to a mixture of nitrile(1.0 mmol) and thiosemicarbazide (1.1 mmol). The reaction mixturewas stirred and refluxed for 6 h. Then, it was cooled to roomtemperature and aqueous ammonia was added. The precipitatedsolidwas filtered,washed with hot water and air-dried. It should benoted that the compounds f1-f35 were directly used for the nextreaction without further purification.

Reference： [1]European Journal of Medicinal Chemistry,2020,vol. 188

88
[ 405112-23-4 ]
[ 59565-54-7 ]
1-ethyl-4-hydroxy-2-oxo-N-(5-(o-tolyl)-1,3,4-thiadiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16.9%		General procedure: EDCI (1.5 equiv) was added to a solution of the acid (c1-c3, 1.1equiv), DIPEA (1.5 equiv) and HOBt (1.5 equiv) in DMF (10 mL) at0 C and stirred for 5 min. Then, the amine (f1-f35, 1.0 equiv) wasadded to the solution and the reaction mixture was stirred for48 h at room temperature. The mixture was poured into the icedwater. The precipitated solid was filtered and washed with icedwater. After the purification by a silica gel column chromatography,the target compound (11 or g1-g37) was produced. 4.1.5.1. 1-methyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide (11). Yield 14.1%, light yellowsolid. ESI-MS (m/z): 331.11[MH]. 1H NMR (400 MHz, DMSO-d6)delta 8.28-8.23 (m, 0H), 7.87-7.84 (m, 1H), 7.74-7.69 (m, 1H), 7.51-7.44(m, 1H), 7.32 (dd, J 16.5, 8.5 Hz, 1H), 3.60 (s, 3H), 1.29-1.17 (m, 2H),0.98-0.85 (m, 3H). 13C NMR (100 MHz, DMSO-d6) delta 162.77, 161.79,161.38, 143.29, 140.25, 133.39, 130.37, 123.04, 120.84, 115.87, 109.55,98.89, 36.24, 29.68, 14.14. HRMS calcd for C15H15N4O3S [MH],331.0865; found, 331.0859.

Reference： [1]European Journal of Medicinal Chemistry,2020,vol. 188

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H261	In contact with water releases flammable gas
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H316	Causes mild skin irritation
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H400	Very toxic to aquatic life
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H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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Calculated chemistry of [ 59565-54-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 59565-54-7 ]

Application In Synthesis of [ 59565-54-7 ]

[ 59565-54-7 ] Synthesis Path-Upstream 1~4

[ 59565-54-7 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 59565-54-7 ]

Aryls

Amines

Related Parent Nucleus of [ 59565-54-7 ]

Thiadiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 59565-54-7 ]

Related Parent Nucleus of
[ 59565-54-7 ]