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

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摘 要: 2-[(5R)-3-(4-chlorophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyano-N-(phenylmethyl)acetamide,Canonical SMILES: CC1=CC=CC=C1CC2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)Cl,Isomeric SMILES: CC1=CC=CC=C1C[C@@H]2C(=
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight488.00048 [g/mol]
Molecular FormulaC27H22ClN3O2S
XLogP5.7
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass487.112125
MonoIsotopic Mass487.112125
Topological Polar Surface Area73.2
Heavy Atom Count34
Formal Charge0
Complexity823
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-[(5R)-3-(4-chlorophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyano-N-(phenylmethyl)acetamide
Canonical SMILES: CC1=CC=CC=C1CC2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)Cl
Isomeric SMILES: CC1=CC=CC=C1C[C@@H]2C(=O)N(C(=C(C#N)C(=O)NCC3=CC=CC=C3)S2)C4=CC=C(C=C4)
Cl
InChI: InChI=1/C27H22ClN3O2S/c1-18-7-5-6-10-20(18)15-24-26(33)31(22-13-11-21
(28)12-14-22)27(34-24)23(16-29)25(32)30-17-19-8-3-2-4-9-19/h2-14,24H,15,
17H2,1H3,(H,30,32)/t24-/m1/s1/f/h30H

 
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