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2-[(5S)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,,3-thia

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摘 要: 2-[(5S)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide,Canonical SMILES: CC1=CC(=CC=C1)CC2C(=O)N(C(=C(C#N)C(=O)NC)S2)C3=CC=C(C=C3)Cl,Isomeric SMILES: CC1=CC(=CC=C1)C[C@H]2C(=O)N(C(=C(C#N)C(=
[Synonyms]

[Structure]
 2-[(5S)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,,3-thia

[ Properties Computed from Structure]
Molecular Weight411.90452 [g/mol]
Molecular FormulaC21H18ClN3O2S
XLogP4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass411.080825
MonoIsotopic Mass411.080825
Topological Polar Surface Area73.2
Heavy Atom Count28
Formal Charge0
Complexity693
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-[(5S)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
Canonical SMILES: CC1=CC(=CC=C1)CC2C(=O)N(C(=C(C#N)C(=O)NC)S2)C3=CC=C(C=C3)Cl
Isomeric SMILES: CC1=CC(=CC=C1)C[C@H]2C(=O)N(C(=C(C#N)C(=O)NC)S2)C3=CC=C(C=C3)Cl
InChI: InChI=1/C21H18ClN3O2S/c1-13-4-3-5-14(10-13)11-18-20(27)25(16-8-6-15(22)
7-9-16)21(28-18)17(12-23)19(26)24-2/h3-10,18H,11H2,1-2H3,(H,24,
26)/t18-/m0/s1/f/h24H

 
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