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    Technical details about Ceftibuten Sidechain, learn more about the structure, uses, toxicity, action, side effects and more

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    Ceftibuten Sidechain

    INTERMEDIATES

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 115065-79-7, Ceftibuten sidechain, Dtxsid20697572, (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid, Bcp12092, Ft-0687270
    Molecular Formula
    C21H22N2O6S
    Molecular Weight
    430.5  g/mol
    InChI Key
    QSJNRPJXKFDFPH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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)
    2.1.3 InChI Key
    QSJNRPJXKFDFPH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=CCOC(=O)CC=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 115065-79-7

    2. Ceftibuten Sidechain

    3. Dtxsid20697572

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

    5. Bcp12092

    6. Ft-0687270

    7. 2-(2-{[(benzyloxy)carbonyl]amino}-1,3-thiazol-4-yl)-5-[(3-methylbut-2-en-1-yl)oxy]-5-oxopent-2-enoic Acid

    2.3 Create Date
    2011-10-30
    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 Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1
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