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    CAS 89604-92-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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