General Information of the Compound
Compound ID
CP0469904
Compound Name
3-benzyl-5-(4-(benzyloxy)benzylidene)thiazolidine-2,4-dione
    Show/Hide
Structure
Formula
C24H19NO3S
Molecular Weight
401.487
Canonical SMILES
O=C1S\C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1
    Show/Hide
InChI
InChI=1S/C24H19NO3S/c26-23-22(29-24(27)25(23)16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)28-17-20-9-5-2-6-10-20/h1-15H,16-17H2/b22-15-
    Show/Hide
InChIKey
DRPKSOZBVYKXIS-JCMHNJIXSA-N
Physicochemical Property
logP
5.5021
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
46.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 2195763
SID: 99245308
ChEMBL ID
CHEMBL1173236
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2690 nM
   TI
   LI
   LO
   TS