General Information of the Compound
Compound ID
CP0419886
Compound Name
(2Z)-2-[(3-benzylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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Structure
Formula
C23H16N2OS
Molecular Weight
368.461
Canonical SMILES
O=c1n2c(nc3ccccc23)s\c1=C/c1cccc(Cc2ccccc2)c1
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InChI
InChI=1S/C23H16N2OS/c26-22-21(27-23-24-19-11-4-5-12-20(19)25(22)23)15-18-10-6-9-17(14-18)13-16-7-2-1-3-8-16/h1-12,14-15H,13H2/b21-15-
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InChIKey
IAEARNVFYMPXLU-QNGOZBTKSA-N
Physicochemical Property
logP
4.0477
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
34.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 127052135
ChEMBL ID
CHEMBL3814938
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