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Oprea1_610583,STK094114,ZINC00881501,BAS 02818638,AG-690/15429921,1-[2

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摘 要:Oprea1_610583,STK094114,ZINC00881501,BAS 02818638,AG-690/15429921,1-[2-(4-Chloro-phenyl)-benzooxazol-5-yl]-3-(3,4-dimethoxy-benzoyl)-thiourea, N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,,4-dimethoxybenzamide,Canonical SMILES: COC1=C(
[Synonyms]
Oprea1_610583
STK094114
ZINC00881501
BAS 02818638
AG-690/15429921
1-[2-(4-Chloro-phenyl)-benzooxazol-5-yl]-3-(3,4-dimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_610583,STK094114,ZINC00881501,BAS 02818638,AG-690/15429921,1-[2

[ Properties Computed from Structure]
Molecular Weight467.92472 [g/mol]
Molecular FormulaC23H18ClN3O4S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass467.070654
MonoIsotopic Mass467.070654
Topological Polar Surface Area85.6
Heavy Atom Count32
Formal Charge0
Complexity663
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-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)Cl)OC
InChI: InChI=1/C23H18ClN3O4S/c1-29-19-9-5-14(11-20(19)30-2)21(28)27-23(32)25-
16-8-10-18-17(12-16)26-22(31-18)13-3-6-15(24)7-4-13/h3-12H,1-2H3,(H2,25,
27,28,32)/f/h25,27H

 
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