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ZINC00937391 N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrob

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摘 要:ZINC00937391 N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide,Canonical SMILES: CCOC1=CC=CC=C1C2=CSC(=N2)NC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])C,InChI: InChI=1/C19H17N3O4S/c1-3-26-17-7-5-4-6-14(17)15-11-27-19(20-15)21-18(23),13-8-9-16(22(
[Synonyms]
ZINC00937391
[Structure]
ZINC00937391 N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrob

[ Properties Computed from Structure]
Molecular Weight383.42098 [g/mol]
Molecular FormulaC19H17N3O4S
XLogP4.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count3
Exact Mass383.093977
MonoIsotopic Mass383.093977
Topological Polar Surface Area94.4
Heavy Atom Count27
Formal Charge0
Complexity530
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-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
Canonical SMILES: CCOC1=CC=CC=C1C2=CSC(=N2)NC(=O)C3=CC(=C(C=C3)[N+](=O)[O-])C
InChI: InChI=1/C19H17N3O4S/c1-3-26-17-7-5-4-6-14(17)15-11-27-19(20-15)21-18(23)
13-8-9-16(22(24)25)12(2)10-13/h4-11H,3H2,1-2H3,(H,20,21,23)/f/h21H

 
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