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    Technical details about CAS 80756-85-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 80756-85-0

    BUILDING BLOCK

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    2D Structure
    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

    2D Structure

    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 Weight 350.4 g/mol
    Molecular Formula C13H10N4O2S3
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass349.99658910 g/mol
    Monoisotopic Mass349.99658910 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity451
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1