General Information of the Compound
Compound ID
CP0555511
Compound Name
(2Z)-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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Structure
Formula
C16H9ClN2OS
Molecular Weight
312.781
Canonical SMILES
Clc1ccc(\C=c2/sc3nc4ccccc4n3c2=O)cc1
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InChI
InChI=1S/C16H9ClN2OS/c17-11-7-5-10(6-8-11)9-14-15(20)19-13-4-2-1-3-12(13)18-16(19)21-14/h1-9H/b14-9-
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InChIKey
KXQILZSNILUVNI-ZROIWOOFSA-N
Physicochemical Property
logP
3.1103
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
34.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 1870963
ChEMBL ID
CHEMBL579992
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01953, Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS