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(2Z)-2-cyano-N-(4-methylphenyl)-2-[(5R)-3-(4-methylphenyl)-5-[(3-,nit

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

[Structure]
 (2Z)-2-cyano-N-(4-methylphenyl)-2-[(5R)-3-(4-methylphenyl)-5-[(3-,nit

[ Properties Computed from Structure]
Molecular Weight498.55298 [g/mol]
Molecular FormulaC27H22N4O4S
XLogP5.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass498.136176
MonoIsotopic Mass498.136176
Topological Polar Surface Area116
Heavy Atom Count36
Formal Charge0
Complexity922
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2Z)-2-cyano-N-(4-methylphenyl)-2-[(5R)-3-(4-methylphenyl)-5-[(3-
nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)C(=C2N(C(=O)C(S2)CC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C
(C=C4)C)C#N
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)/C(=C\2/N(C(=O)[C@H](S2)CC3=CC(=CC=C3)[N+](=O)[O-])
C4=CC=C(C=C4)C)/C#N
InChI: InChI=1/C27H22N4O4S/c1-17-6-10-20(11-7-17)29-25(32)23(16-28)27-30(21-12-
8-18(2)9-13-21)26(33)24(36-27)15-19-4-3-5-22(14-19)31(34)35/h3-14,24H,
15H2,1-2H3,(H,29,32)/b27-23-/t24-/m1/s1/f/h29H

 
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