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ZINC00882072,BAS 02820275,AG-690/15430619,2-Chloro-N-{3-[3-(4-methoxy-

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摘 要:ZINC00882072,BAS 02820275,AG-690/15430619,2-Chloro-N-{3-[3-(4-methoxy-benzoyl)-thioureido]-phenyl}-benzamide, 2-chloro-N-[3-[(4-methoxybenzoyl)carbamothioylamino]phenyl]benzamide,Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=C
[Synonyms]
ZINC00882072
BAS 02820275
AG-690/15430619
2-Chloro-N-{3-[3-(4-methoxy-benzoyl)-thioureido]-phenyl}-benzamide

[Structure]
ZINC00882072,BAS 02820275,AG-690/15430619,2-Chloro-N-{3-[3-(4-methoxy-

[ Properties Computed from Structure]
Molecular Weight439.91462 [g/mol]
Molecular FormulaC22H18ClN3O3S
XLogP4.7
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count10
Exact Mass439.07574
MonoIsotopic Mass439.07574
Topological Polar Surface Area79.5
Heavy Atom Count30
Formal Charge0
Complexity612
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-chloro-N-[3-[(4-methoxybenzoyl)carbamothioylamino]phenyl]benzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3Cl
InChI: InChI=1/C22H18ClN3O3S/c1-29-17-11-9-14(10-12-17)20(27)26-22(30)25-16-6-
4-5-15(13-16)24-21(28)18-7-2-3-8-19(18)23/h2-13H,1H3,(H,24,28)(H2,25,26,
27,30)/f/h24-26H

 
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