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Oprea1_500675,ZINC00937358,T5391146, N-[4-(2,5-dimethylphenyl)-1,3-thi

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摘 要:Oprea1_500675,ZINC00937358,T5391146, N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide,Canonical SMILES: CC1=CC(=C(C=C1)C)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-],InChI: InChI=1/C18H15N3O3S/c1-11-3-4-12(2)15(9-11)16-10-25-18(19-16)20-17(
[Synonyms]
Oprea1_500675
ZINC00937358
T5391146

[Structure]
Oprea1_500675,ZINC00937358,T5391146, N-[4-(2,5-dimethylphenyl)-1,3-thi

[ Properties Computed from Structure]
Molecular Weight353.395 [g/mol]
Molecular FormulaC18H15N3O3S
XLogP4.6
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count3
Exact Mass353.083412
MonoIsotopic Mass353.083412
Topological Polar Surface Area85.1
Heavy Atom Count25
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
Canonical SMILES: CC1=CC(=C(C=C1)C)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C18H15N3O3S/c1-11-3-4-12(2)15(9-11)16-10-25-18(19-16)20-17(22)
13-5-7-14(8-6-13)21(23)24/h3-10H,1-2H3,(H,19,20,22)/f/h20H

 
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