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

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

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

[ Properties Computed from Structure]
Molecular Weight446.34958 [g/mol]
Molecular FormulaC21H17Cl2N3O2S
XLogP4.6
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass445.041853
MonoIsotopic Mass445.041853
Topological Polar Surface Area73.2
Heavy Atom Count29
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: 2-cyano-2-[(5R)-5-[(3,
4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,
3-thiazolidin-2-ylidene]-N-methylacetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C(SC2=C(C#N)C(=O)NC)CC3=CC(=C(C=C3)Cl)Cl
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H](SC2=C(C#N)C(=O)NC)CC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1/C21H17Cl2N3O2S/c1-12-3-6-14(7-4-12)26-20(28)18(10-13-5-8-16(22)
17(23)9-13)29-21(26)15(11-24)19(27)25-2/h3-9,18H,10H2,1-2H3,(H,25,
27)/t18-/m1/s1/f/h25H

 
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