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

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摘 要: 2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)C(S2)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F)C#N,Isomeric SMILES: CC1=CC=C(C=C1)NC(
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight491.964363 [g/mol]
Molecular FormulaC26H19ClFN3O2S
XLogP6.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass491.087053
MonoIsotopic Mass491.087053
Topological Polar Surface Area73.2
Heavy Atom Count34
Formal Charge0
Complexity834
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)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,
3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)C(S2)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F)C#N
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)[C@H](S2)CC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)
F)C#N
InChI: InChI=1/C26H19ClFN3O2S/c1-16-2-10-20(11-3-16)30-24(32)22(15-29)26-31(21-
12-8-19(28)9-13-21)25(33)23(34-26)14-17-4-6-18(27)7-5-17/h2-13,23H,14H2,
1H3,(H,30,32)/t23-/m1/s1/f/h30H

 
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