CITCO   Click here for help

GtoPdb Ligand ID: 2758

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 67.13
Molecular weight 434.98
XLogP 7.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)c1nc2n(c1C=NOCc1ccc(c(c1)Cl)Cl)ccs2
Isomeric SMILES Clc1ccc(cc1)c1nc2n(c1/C=N/OCc1ccc(c(c1)Cl)Cl)ccs2
InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
InChI Key ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[6-(4-chlorophenyl)imidazo[2,3-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
Database Links Click here for help
CAS Registry No. 338404-52-7 (source: Scifinder)
ChEMBL Ligand CHEMBL458603
GtoPdb PubChem SID 135650106
PubChem CID 9600409
RCSB PDB Ligand CID
Search Google for chemical match using the InChIKey ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Search Google for chemicals with the same backbone ZQWBOKJVVYNKTL
Search UniChem for chemical match using the InChIKey ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Search UniChem for chemicals with the same backbone ZQWBOKJVVYNKTL
SynPHARM 6440 (in complex with Constitutive androstane receptor)

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CITCO
Cat. No. 3683