CAS 95-16-9

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Also known as: 95-16-9, Benzo[d]thiazole, 1,3-benzothiazole, Benzosulfonazole, 1-thia-3-azaindene, Vangard bt

Molecular Formula

C₇H₅NS

Molecular Weight

135.19 g/mol

InChI Key

IOJUPLGTWVMSFF-UHFFFAOYSA-N

FDA UNII

G5BW2593EP

Benzothiazole is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

CAS 95-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-benzothiazole

2.1.2 InChI

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

2.1.3 InChI Key

IOJUPLGTWVMSFF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)N=CS2

2.2 Other Identifiers

2.2.1 UNII

G5BW2593EP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 95-16-9

2. Benzo[d]thiazole

3. 1,3-benzothiazole

4. Benzosulfonazole

5. 1-thia-3-azaindene

6. Vangard Bt

7. Benzothiazol

8. Usaf Ek-4812

9. Fema No. 3256

10. Chebi:45993

11. Fema Number 3256

12. C7h5ns

13. O-2857

14. Ccris 7893

15. Hsdb 2796

16. Nsc 8040

17. Einecs 202-396-2

18. Brn 0109468

19. Unii-g5bw2593ep

20. Ai3-05742

21. G5bw2593ep

22. Dtxsid7024586

23. Nsc-8040

24. Ec 202-396-2

25. 4-27-00-01069 (beilstein Handbook Reference)

26. Dtxcid204586

27. Benzthiazole

28. Cas-95-16-9

29. Mfcd00005775

30. Benzotiazol

31. Benzothiazol-

32. Benzothiazole-

33. S-benzothiazole

34. Benzothiazole, 96%

35. 1,3-benzothiazole #

36. Benzothiazole [mi]

37. D07nyx

38. Epitope Id:138946

39. Schembl8430

40. Benzothiazole [fhfi]

41. Benzothiazole [hsdb]

42. Wln: T56 Bn Dsj

43. Mls001050134

44. Benzothiazole, >=96%, Fg

45. Chembl510309

46. Schembl9304593

47. Nsc8040

48. Benzothiazole, Analytical Standard

49. Amy23315

50. Tox21_201853

51. Tox21_303232

52. Bdbm50444460

53. Lt0034

54. Stl268890

55. Akos000120178

56. Ac-3297

57. Cs-w013350

58. Fs-4155

59. Hy-w012634

60. Ls-1973

61. Ncgc00091399-01

62. Ncgc00091399-02

63. Ncgc00257070-01

64. Ncgc00259402-01

65. Bot

66. Smr001216577

67. B0092

68. Ft-0622731

69. Ft-0662581

70. Benzothiazole, Vetec(tm) Reagent Grade, 96%

71. En300-19148

72. D77749

73. Ac-907/25014160

74. Q419096

75. Q-100900

76. F0001-2268

77. Z104472964

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NS
Molecular Weight	135.19 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.1
Heavy Atom Count	9
Formal Charge	0
Complexity	105
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1