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(2S)-2-[(5E)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-ox

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摘 要: (2S)-2-[(5E)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-,2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid,Canonical SMILES: CC(C(=O)O)N1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)SC1=S,Isomeric SMILES: C[C@@H](C(=O)O)N1C(=O)/C(=C\2
[Synonyms]

[Structure]
 (2S)-2-[(5E)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-ox

[ Properties Computed from Structure]
Molecular Weight458.9378 [g/mol]
Molecular FormulaC21H15ClN2O4S2
XLogP3.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass458.016176
MonoIsotopic Mass458.016176
Topological Polar Surface Area77.9
Heavy Atom Count30
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[(5E)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-
2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Canonical SMILES: CC(C(=O)O)N1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)SC1=S
Isomeric SMILES: C[C@@H](C(=O)O)N1C(=O)/C(=C\2/C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)/SC1=S
InChI: InChI=1/C21H15ClN2O4S2/c1-11(20(27)28)24-19(26)17(30-21(24)29)16-13-7-3-
5-9-15(13)23(18(16)25)10-12-6-2-4-8-14(12)22/h2-9,11H,10H2,1H3,(H,27,
28)/b17-16+/t11-/m0/s1/f/h27H

 
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