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(2Z)-2-cyano-2-[(5R)-3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-o

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摘 要: (2Z)-2-cyano-2-[(5R)-3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-,1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)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)F)C#N,Isomeric SMILES: CC
[Synonyms]

[Structure]
 (2Z)-2-cyano-2-[(5R)-3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-o

[ Properties Computed from Structure]
Molecular Weight502.516863 [g/mol]
Molecular FormulaC26H19FN4O4S
XLogP5.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass502.111104
MonoIsotopic Mass502.111104
Topological Polar Surface Area116
Heavy Atom Count36
Formal Charge0
Complexity928
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-2-[(5R)-3-(4-fluorophenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-
1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)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)F)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)F)/C#N
InChI: InChI=1/C26H19FN4O4S/c1-16-5-9-19(10-6-16)29-24(32)22(15-28)26-30(20-11-
7-18(27)8-12-20)25(33)23(36-26)14-17-3-2-4-21(13-17)31(34)35/h2-13,23H,
14H2,1H3,(H,29,32)/b26-22-/t23-/m1/s1/f/h29H

 
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