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Oprea1_865874,STK028731,ZINC00882145,BAS 02820636,AG-690/15430771,1-(2

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摘 要:Oprea1_865874,STK028731,ZINC00882145,BAS 02820636,AG-690/15430771,1-(2-Methyl-benzoyl)-3-(2-o-tolyl-benzooxazol-5-yl)-thiourea, 2-methyl-N-[[2-(2-methylphenyl)-1,,3-benzoxazol-5-yl]carbamothioyl]benzamide,Canonical SMILES: CC1=CC=CC=C1C2=NC3=C(O2)C=C
[Synonyms]
Oprea1_865874
STK028731
ZINC00882145
BAS 02820636
AG-690/15430771
1-(2-Methyl-benzoyl)-3-(2-o-tolyl-benzooxazol-5-yl)-thiourea

[Structure]
Oprea1_865874,STK028731,ZINC00882145,BAS 02820636,AG-690/15430771,1-(2

[ Properties Computed from Structure]
Molecular Weight401.48086 [g/mol]
Molecular FormulaC23H19N3O2S
XLogP5.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count5
Exact Mass401.119798
MonoIsotopic Mass401.119798
Topological Polar Surface Area67.2
Heavy Atom Count29
Formal Charge0
Complexity601
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-methyl-N-[[2-(2-methylphenyl)-1,
3-benzoxazol-5-yl]carbamothioyl]benzamide
Canonical SMILES: CC1=CC=CC=C1C2=NC3=C(O2)C=CC(=C3)NC(=S)NC(=O)C4=CC=CC=C4C
InChI: InChI=1/C23H19N3O2S/c1-14-7-3-5-9-17(14)21(27)26-23(29)24-16-11-12-20-19
(13-16)25-22(28-20)18-10-6-4-8-15(18)2/h3-13H,1-2H3,(H2,24,26,27,
29)/f/h24,26H

 
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