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STK173188,ZINC00881550,BAS 02818713,AG-690/15429965,1-(3-Benzooxazol-2

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摘 要:STK173188,ZINC00881550,BAS 02818713,AG-690/15429965,1-(3-Benzooxazol-2-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea, N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C
[Synonyms]
STK173188
ZINC00881550
BAS 02818713
AG-690/15429965
1-(3-Benzooxazol-2-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea

[Structure]
STK173188,ZINC00881550,BAS 02818713,AG-690/15429965,1-(3-Benzooxazol-2

[ Properties Computed from Structure]
Molecular Weight433.47966 [g/mol]
Molecular FormulaC23H19N3O4S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass433.109627
MonoIsotopic Mass433.109627
Topological Polar Surface Area85.6
Heavy Atom Count31
Formal Charge0
Complexity636
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]-3,4-dimethoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4O3)OC
InChI: InChI=1/C23H19N3O4S/c1-28-19-11-10-14(13-20(19)29-2)21(27)26-23(31)24-
16-7-5-6-15(12-16)22-25-17-8-3-4-9-18(17)30-22/h3-13H,1-2H3,(H2,24,26,
27,31)/f/h24,26H

 
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