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

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摘 要: 2-[(5R)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyanoacetamide,Canonical SMILES: C1=CC(=CC=C1N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl)Cl,Isomeric SMILES: C1=CC(=CC=C1N2C(=O)[C@H](SC2=C(C#N)C(=O)N)C
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight452.74148 [g/mol]
Molecular FormulaC19H12Cl3N3O2S
XLogP4.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass450.97158
MonoIsotopic Mass450.97158
Topological Polar Surface Area87.2
Heavy Atom Count28
Formal Charge0
Complexity715
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-[(3,4-dichlorophenyl)methyl]-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyanoacetamide
Canonical SMILES: C1=CC(=CC=C1N2C(=O)C(SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl)Cl
Isomeric SMILES: C1=CC(=CC=C1N2C(=O)[C@H](SC2=C(C#N)C(=O)N)CC3=CC(=C(C=C3)Cl)Cl)Cl
InChI: InChI=1/C19H12Cl3N3O2S/c20-11-2-4-12(5-3-11)25-18(27)16(28-19(25)13(9-
23)17(24)26)8-10-1-6-14(21)15(22)7-10/h1-7,16H,8H2,(H2,24,
26)/t16-/m1/s1/f/h24H2

 
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