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    CAS 148757-89-5 manufacturers and suppliers on PharmaCompass

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    CAS 148757-89-5

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    CAS 148757-89-5
    Also known as:
    Molecular Formula
    C24H21N3O2S2
    Molecular Weight
    447.6  g/mol
    InChI Key
    UUNHQIDHBVQGGD-GGQBFWCMSA-N
    1 2D Structure

    CAS 148757-89-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E)-2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
    2.1.2 InChI
    InChI=1S/C24H21N3O2S2/c1-30-19-11-9-17(10-12-19)15-21-23(29)27(18-7-3-2-4-8-18)24(31-21)20(16-25)22(28)26-13-5-6-14-26/h2-4,7-12,15H,5-6,13-14H2,1H3/b21-15+,24-20+
    2.1.3 InChI Key
    UUNHQIDHBVQGGD-GGQBFWCMSA-N
    2.1.4 Canonical SMILES
    CSC1=CC=C(C=C1)C=C2C(=O)N(C(=C(C#N)C(=O)N3CCCC3)S2)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    CSC1=CC=C(C=C1)/C=C/2\C(=O)N(/C(=C(/C#N)\C(=O)N3CCCC3)/S2)C4=CC=CC=C4
    2.2 Create Date
    2005-07-15
    3 Chemical and Physical Properties
    Molecular Weight 447.6 g/mol
    Molecular Formula C24H21N3O2S2
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area115
    Heavy Atom Count31
    Formal Charge0
    Complexity808
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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        4,4,5,5,5-Pentafluoro-1-pentanol

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