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    CAS 246035-38-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 246035-38-1, Cid 10927678, S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate, Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate, (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate, Ec 700-101-6
    Molecular Formula
    C15H12N4O4S3
    Molecular Weight
    408.5  g/mol
    InChI Key
    OAMJLTUHASKYSM-UNOMPAQXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate
    2.1.2 InChI
    InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)/b19-12-
    2.1.3 InChI Key
    OAMJLTUHASKYSM-UNOMPAQXSA-N
    2.1.4 Canonical SMILES
    COC(=O)CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
    2.1.5 Isomeric SMILES
    COC(=O)CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 246035-38-1

    2. Cid 10927678

    3. S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

    4. Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate

    5. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

    6. Ec 700-101-6

    7. Dtxsid901115180

    8. Mfcd08704788

    9. Akos015963328

    10. Ac-5573

    11. As-15775

    12. Methyl ((((1z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene)amino)oxy)acetate

    13. 035b381

    14. A817391

    15. J-502638

    16. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-yloxy)-2-thioxoethylidene)amino)oxy)acetate

    17. (z)-methyl2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

    18. 2-mercaptobenzotriazoyl-(z)-2-(2-aminothiazole-4-yl)-2-(methyoxycarbonyl Methoxyimino)acetate(mica Ester)

    19. Methyl 2-[[(z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]acetate

    20. Methyl 2-[[1-(2-aminothiazol-4-yl)-2-(1,3-benzothiazol-2-yloxy)-2-thioxo-ethylidene]amino]oxyacetate;s-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 408.5 g/mol
    Molecular Formula C15H12N4O4S3
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass408.00206840 g/mol
    Monoisotopic Mass408.00206840 g/mol
    Topological Polar Surface Area199 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity565
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1