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Also known as: 89604-92-2, 158183-05-2, Taem, (z)-tert-butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate, 2-mercaptobenzothiazolyl, Ceftazidime related compound 1
Molecular Formula
C20H22N4O4S3
Molecular Weight
478.6  g/mol
InChI Key
RCZJVHXVCSKDKB-OYKKKHCWSA-N

CAS 89604-92-2
1 2D Structure

CAS 89604-92-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
2.1.2 InChI
InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-
2.1.3 InChI Key
RCZJVHXVCSKDKB-OYKKKHCWSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 89604-92-2

2. 158183-05-2

3. Taem

4. (z)-tert-butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoate

5. 2-mercaptobenzothiazolyl

6. Ceftazidime Related Compound 1

7. (e)-tert-butyl 2-(1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylideneaminooxy)-2-methylpropanoate

8. Tert-butyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

9. Ceftazidime Intermediate

10. Mfcd00071548

11. Ec 419-040-9

12. Schembl4727203

13. Dtxsid301104852

14. 2-mercaptobenzothiazolyl (z)-2-(2-aminothiazol-4-yl)-2-(2-t-butoxycarbonylprop-2-oxyimino) Acetate

15. Zinc32098676

16. Akos015920134

17. Ac-5571

18. Cs-w019525

19. Gs-3101

20. Benzothiazol-2-yl-(z)-2-(tert-butoxycarbonylprop-2-oxyimino)-2-(2-aminothiazol-4-yl)thi-oacetate

21. S-2-benzothiazoyl-(z)-2-(1-tert-butoxycanbonyl-1-methylethoxyimino)-(2-amino-thiazol-4-yl) Acetate

22. Tert-butyl 2-{[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy}-2-methylpropanoate

23. O10235

24. 183t052

25. J-509777

26. 2-mercaptobenzolyl-(2-aminothiazol-4-yl)-[(tert-butoxycarbonyl)isopropoxyimino]acetate

27. S-2-benzothiazolyl-(2)-2-(1-terbatoxycanbonyl-1-methylethoxyimino)-4-thiazole Acetate

28. (z)-2-[(2-aminothiazol-4-yl)-(benzothiazol-2-yloxythiocarbonyl)-methyleneaminooxy]-2-methyl-propionic Acid T-butyl Ester

29. (z)-tert-butyl 2-(1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylideneaminooxy)-2-me

30. (z)-tert-butyl 2-(1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylideneaminooxy)-2-methylpropanoate

31. 1,1-dimethylethyl 2-[[(z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate

32. 2-(2-aminothiazole-4-yl)-2-(1,1-dimethyl-2-oxo-2-(tert-butoxy)ethoxyimino)thioacetic Acid S-(benzothiazole-2-yl) Ester

33. 2-[[(z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoic Acid 1,1-dimethylethyl Ester

34. 2-mercaptobenzothiazolyl-(z)(2-aminothiazole-4yl)-2-(tert-butoxycarbonyl)isopropoxyimino Acetate

35. 2-mercaptobenzoyl-alpha-(2-aminothiazol-4-yl)-alpha-[(tert-butoxycarbonyl)]isopropoxyimino]acetate

36. Benzothiazol-2-yl-(z)-2-(tert-butoxycarbonylprop-2-oxyimino)-(2-aminothiazol-4-yl) Thioacetate

37. Benzothiazol-2-yl-(z)-2-(tert-butoxycarbonylprop-2-oxyimino)-(2-aminothiazol-4-yl)thioacetate 89604-

38. S-2-benzothiazolyl (z)-2-(2-aminothiazol-4-yl)-2-(1-t-butoxycarbonyl-1-methyl)ethoxyiminothioacetate

39. S-2-benzothiazoyl-(z)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)-(2-amino-thiazol-4-yl) Acetate

40. S-2-benzothiazoyl-(z)-2-(1-tert-butoxycarbonyl-1-methylethoxyimino)-2-(aminothiazol-4-yl)acetate

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 478.6 g/mol
Molecular Formula C20H22N4O4S3
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass478.08031872 g/mol
Monoisotopic Mass478.08031872 g/mol
Topological Polar Surface Area199 Ų
Heavy Atom Count31
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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