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BAS 02820701,1-(3-Benzooxazol-2-yl-4-chloro-phenyl)-3-(2-methyl-benzoy

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摘 要:BAS 02820701,1-(3-Benzooxazol-2-yl-4-chloro-phenyl)-3-(2-methyl-benzoyl)-thiourea, N-[[3-(1,,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide,Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4O3,InChI: InChI=
[Synonyms]
BAS 02820701
1-(3-Benzooxazol-2-yl-4-chloro-phenyl)-3-(2-methyl-benzoyl)-thiourea

[Structure]
BAS 02820701,1-(3-Benzooxazol-2-yl-4-chloro-phenyl)-3-(2-methyl-benzoy

[ Properties Computed from Structure]
Molecular Weight421.89934 [g/mol]
Molecular FormulaC22H16ClN3O2S
XLogP5.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count5
Exact Mass421.065175
MonoIsotopic Mass421.065175
Topological Polar Surface Area67.2
Heavy Atom Count29
Formal Charge0
Complexity607
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)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4O3
InChI: InChI=1/C22H16ClN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-17
(23)16(12-14)21-25-18-8-4-5-9-19(18)28-21/h2-12H,1H3,(H2,24,26,27,
29)/f/h24,26H

 
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