CAS 80756-85-0

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Also known as: 80756-85-0, S-2-benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate, 96smk1ex8x, (z)-s-2-benzothiazolyl-2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate, 2-(2-aminothiazol-4-yl)-s-(2-benzothiazoleyl)-(z)-2-methoxyiminothioacetate, S-(2-benzothiazolyl) (z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)thioacetate

Molecular Formula

C₁₃H₁₀N₄O₂S₃

Molecular Weight

350.4 g/mol

InChI Key

COFDRZLHVALCDU-YVLHZVERSA-N

FDA UNII

96SMK1EX8X

1 2D Structure

CAS 80756-85-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate

2.1.2 InChI

InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-

2.1.3 InChI Key

COFDRZLHVALCDU-YVLHZVERSA-N

2.1.4 Canonical SMILES

CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2

2.1.5 Isomeric SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2

2.2 Other Identifiers

2.2.1 UNII

96SMK1EX8X

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 80756-85-0

2. S-2-benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate

3. 96smk1ex8x

4. (z)-s-2-benzothiazolyl-2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate

5. 2-(2-aminothiazol-4-yl)-s-(2-benzothiazoleyl)-(z)-2-methoxyiminothioacetate

6. S-(2-benzothiazolyl) (z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)thioacetate

7. S-1,3-benzothiazol-2-yl (2z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)ethanethioate

8. S-1,3-benzothiazol-2-yl (2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate

9. Einecs 279-540-6

10. Unii-96smk1ex8x

11. Mfcd00071547

12. Ceftriaxone Impurity D

13. (2-mercaptobenzothiazolyl)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate (syn)

14. S-2-benzothiazolyl (z)-2-amino-alpha-(methoxyimino)-4-thiazoleethanethioate

15. 4-thiazoleethanethioic Acid, 2-amino-alpha-(methoxyimino)-, S-2-benzothiazolyl Ester, (z)-

16. Chembl445426

17. Schembl5450326

18. Dtxsid001335840

19. Hms1608f18

20. Zinc2149439

21. Akos001606656

22. S-2-benzothiazolyl-2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate, (z)-

23. Ac-7144

24. S-(1,3-benzothiazol-2-yl) (2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate

25. Ceftriaxone Sodium Impurity D [ip]

26. B3602

27. Ceftriaxone Sodium Impurity D [ep Impurity]

28. W-104225

29. Ceftriaxone Benzothiazolyloxime [usp Impurity]

30. Ceftriaxone Sodium Related Substance E [usp Impurity]

31. (z)-s-2-benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate

32. (z)-s-2-benzothiazolyl2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate

33. S-2-benzothiazolyl2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate

34. S-benzothiazol-2-yl (2z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate

35. S-benzothiazol-2-yl-(2z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate

36. (2-aminothiazol-4-yl)(methoxyimino)ethanethioic Acid S-(2-benzothiazolyl) Ester

37. (2-aminothiazol-4-yl)[(z)-methoxyimino]thioacetic Acid S-(2-benzothiazolyl) Ester

38. (z)-2-(methoxyimino)-2-(2-aminothiazol-4-yl)acetic Acid S-2-benzothiazole Ester

39. (z)-s-2-benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate 80756-85-0

40. 2-amino-.alpha.-(methoxyimino)-4-thiazoleethanethioic Acid S-2-benzothiazolyl Ester

41. 2-amino-alpha-(methoxyimino)-4-thiazoleethanethioic Acid S-2-benzothiazolyl Ester

42. S-(benzo[d]thiazol-2-yl) (z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)ethanethioate

43. S-(benzothiazol-2-yl) (z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate

44. S-2-benzothiazolyl-2-amino-.alpha.-(methoxyimino)-4-thiazolethiolacetate

45. S-2-benzothiazolyl-2-amino-.alpha.-(methoxyimino)-4-thiazolethiolacetate, (z)-

46. S-benzothiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(syn-methoxyimino)thioacetate

47. (.alpha.z)-2-amino-.alpha.-(methoxyimino)-4-thiazoleethanethioic Acid S-2-benzothiazolyl Ester

48. 4-thiazoleethanethioic Acid, 2-amino-.alpha.-(methoxyimino)-, S-2-benzothiazolyl Ester, (.alpha.z)-

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀N₄O₂S₃
Molecular Weight	350.4 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	349.99658910 g/mol
Monoisotopic Mass	349.99658910 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	451
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1