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STK049139,ZINC00882046,BAS 02820237,1-(3-Benzooxazol-2-yl-phenyl)-3-(4

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摘 要:STK049139,ZINC00882046,BAS 02820237,1-(3-Benzooxazol-2-yl-phenyl)-3-(4-methoxy-benzoyl)-thiourea, N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methoxybenzamide,Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3,InChI: I
[Synonyms]
STK049139
ZINC00882046
BAS 02820237
1-(3-Benzooxazol-2-yl-phenyl)-3-(4-methoxy-benzoyl)-thiourea

[Structure]
STK049139,ZINC00882046,BAS 02820237,1-(3-Benzooxazol-2-yl-phenyl)-3-(4

[ Properties Computed from Structure]
Molecular Weight403.45368 [g/mol]
Molecular FormulaC22H17N3O3S
XLogP4.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count5
Exact Mass403.099062
MonoIsotopic Mass403.099062
Topological Polar Surface Area76.4
Heavy Atom Count29
Formal Charge0
Complexity582
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-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methoxybenzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3
InChI: InChI=1/C22H17N3O3S/c1-27-17-11-9-14(10-12-17)20(26)25-22(29)23-16-6-4-
5-15(13-16)21-24-18-7-2-3-8-19(18)28-21/h2-13H,1H3,(H2,23,25,26,
29)/f/h23,25H

 
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