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Oprea1_525001,STOCK2S-52424,ZINC00882218,BAS 02820980,1-(2-Methoxy-ben

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摘 要:Oprea1_525001,STOCK2S-52424,ZINC00882218,BAS 02820980,1-(2-Methoxy-benzoyl)-3-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-thiourea, 2-methoxy-N-[[4-([1,3]oxazolo[4,,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide,Canonical SMILES: COC1=CC=CC=C1C(=O)NC(=S)N
[Synonyms]
Oprea1_525001
STOCK2S-52424
ZINC00882218
BAS 02820980
1-(2-Methoxy-benzoyl)-3-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-thiourea

[Structure]
Oprea1_525001,STOCK2S-52424,ZINC00882218,BAS 02820980,1-(2-Methoxy-ben

[ Properties Computed from Structure]
Molecular Weight404.44174 [g/mol]
Molecular FormulaC21H16N4O3S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count14
Exact Mass404.094311
MonoIsotopic Mass404.094311
Topological Polar Surface Area89.3
Heavy Atom Count29
Formal Charge0
Complexity584
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: 2-methoxy-N-[[4-([1,3]oxazolo[4,
5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
Canonical SMILES: COC1=CC=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC=N4
InChI: InChI=1/C21H16N4O3S/c1-27-16-6-3-2-5-15(16)19(26)25-21(29)23-14-10-8-13
(9-11-14)20-24-18-17(28-20)7-4-12-22-18/h2-12H,1H3,(H2,23,25,26,
29)/f/h23,25H

 
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