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    CAS 115065-79-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 115065-79-7, (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid, 102199-36-0, 2-pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]-, Ceftibuten sidechain", (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid
    Molecular Formula
    C21H22N2O6S
    Molecular Weight
    430.5  g/mol
    InChI Key
    QSJNRPJXKFDFPH-LZYBPNLTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
    2.1.2 InChI
    InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
    2.1.3 InChI Key
    QSJNRPJXKFDFPH-LZYBPNLTSA-N
    2.1.4 Canonical SMILES
    CC(=CCOC(=O)CC=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)C
    2.1.5 Isomeric SMILES
    CC(=CCOC(=O)C/C=C(\C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)/C(=O)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 115065-79-7

    2. (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic Acid

    3. 102199-36-0

    4. 2-pentenedioic Acid, 2-[2-[[(phenylmethoxy)carbonyl]-

    5. Ceftibuten Sidechain"

    6. (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

    7. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl) Ester

    8. Mfcd09750993

    9. Zinc21297472

    10. Akos015895857

    11. Ds-18566

    12. 657e195

    13. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic Acid

    14. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoicacid

    15. 2-[2-[[(benzyloxy)carbonyl]amino]-4-thiazolyl]-5-[(3-methyl-2-butenyl)oxy]-5-oxo-2-pentenoic Acid

    16. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl)ester

    17. Ez,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

    2.3 Create Date
    2008-06-26
    3 Chemical and Physical Properties
    Molecular Weight 430.5 g/mol
    Molecular Formula C21H22N2O6S
    XLogP33.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count11
    Exact Mass430.11985760 g/mol
    Monoisotopic Mass430.11985760 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity668
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1