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2-cyano-2-[(5S)-5-[(3,,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-

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摘 要: 2-cyano-2-[(5S)-5-[(3,,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,,3-thiazolidin-2-ylidene]acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl,Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H](SC2=C(C#N)C(=O)
[Synonyms]

[Structure]
 2-cyano-2-[(5S)-5-[(3,,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-

[ Properties Computed from Structure]
Molecular Weight432.323 [g/mol]
Molecular FormulaC20H15Cl2N3O2S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass431.026203
MonoIsotopic Mass431.026203
Topological Polar Surface Area87.2
Heavy Atom Count28
Formal Charge0
Complexity712
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: 2-cyano-2-[(5S)-5-[(3,
4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,
3-thiazolidin-2-ylidene]acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H](SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1/C20H15Cl2N3O2S/c1-11-2-5-13(6-3-11)25-19(27)17(28-20(25)14(10-
23)18(24)26)9-12-4-7-15(21)16(22)8-12/h2-8,17H,9H2,1H3,(H2,24,
26)/t17-/m0/s1/f/h24H2

 
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