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Oprea1_678687,STK039091,ZINC00881812,BAS 02819343,AG-690/15430213,1-[2

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摘 要:Oprea1_678687,STK039091,ZINC00881812,BAS 02819343,AG-690/15430213,1-[2-(3-Fluoro-phenyl)-benzooxazol-5-yl]-3-(3,4,5-trimethoxy-benzoyl)-thiourea, N-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,,5-trimethoxybenzamide,Canonical SMILES: C
[Synonyms]
Oprea1_678687
STK039091
ZINC00881812
BAS 02819343
AG-690/15430213
1-[2-(3-Fluoro-phenyl)-benzooxazol-5-yl]-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_678687,STK039091,ZINC00881812,BAS 02819343,AG-690/15430213,1-[2

[ Properties Computed from Structure]
Molecular Weight481.496103 [g/mol]
Molecular FormulaC24H20FN3O5S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count5
Exact Mass481.11077
MonoIsotopic Mass481.11077
Topological Polar Surface Area94.9
Heavy Atom Count34
Formal Charge0
Complexity704
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-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,
5-trimethoxybenzamide
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=CC(=CC=C4)F
InChI: InChI=1/C24H20FN3O5S/c1-30-19-10-14(11-20(31-2)21(19)32-3)22(29)28-24
(34)26-16-7-8-18-17(12-16)27-23(33-18)13-5-4-6-15(25)9-13/h4-12H,1-3H3,
(H2,26,28,29,34)/f/h26,28H

 
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