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(5E)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-[(2-,nit

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摘 要: (5E)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-[(2-,nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione,Canonical SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC4=CC=CC=C4[N+],(=O)[O-],Isomeric SMILES: CC1=C(C=CC=C1[N+](=
[Synonyms]

[Structure]
 (5E)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-[(2-,nit

[ Properties Computed from Structure]
Molecular Weight465.4354 [g/mol]
Molecular FormulaC22H15N3O7S
XLogP3.9
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count4
Exact Mass465.063071
MonoIsotopic Mass465.063071
Topological Polar Surface Area137
Heavy Atom Count33
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5E)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-[(2-
nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
Canonical SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC4=CC=CC=C4[N+]
(=O)[O-]
Isomeric SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C2=CC=C(O2)\C=C\3/C(=O)N(C(=O)S3)CC4=CC=CC=C4
[N+](=O)[O-]
InChI: InChI=1/C22H15N3O7S/c1-13-16(6-4-8-17(13)24(28)29)19-10-9-15(32-19)11-
20-21(26)23(22(27)33-20)12-14-5-2-3-7-18(14)25(30)31/h2-11H,12H2,
1H3/b20-11+

 
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