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  • ethyl,(2S)-2-[2,,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight438.42019 [g/mol]
    Molecular FormulaC20H17F3N2O4S
    XLogP3.8
    H-Bond Donor0
    H-Bond Acceptor8
    Rotatable Bond Count6
    Exact Mass438.086112
    MonoIsotopic Mass438.086112
    Topological Polar Surface Area68.6
    Heavy Atom Count30
    Formal Charge0
    Complexity727
    Isotope Atom Count0
    Defined Atom StereoCenter Count1
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count1
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: ethyl
    (2S)-2-[2,
    4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,
    3-thiazolidin-3-yl]propanoate
    Canonical SMILES: CCOC(=O)C(C)N1C(=O)C(=CC2=CC=CN2C3=CC=CC(=C3)C(F)(F)F)SC1=O
    Isomeric SMILES: CCOC(=O)[C@H](C)N1C(=O)C(=CC2=CC=CN2C3=CC=CC(=C3)C(F)(F)F)SC1=O
    InChI: InChI=1/C20H17F3N2O4S/c1-3-29-18(27)12(2)25-17(26)16(30-19(25)28)11-15-
    8-5-9-24(15)14-7-4-6-13(10-14)20(21,22)23/h4-12H,3H2,1-2H3/t12-/m0/s1

    ChemDrug版权识别码:048878504016388
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