compound 8 [PMID: 20598884]   Click here for help

GtoPdb Ligand ID: 6436

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 94.02
Molecular weight 261.04
XLogP 2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1cc(F)cc(c1)C(=O)Nc1scc(n1)C
Isomeric SMILES N#Cc1cc(F)cc(c1)C(=O)Nc1scc(n1)C
InChI InChI=1S/C12H8FN3OS/c1-7-6-18-12(15-7)16-11(17)9-2-8(5-14)3-10(13)4-9/h2-4,6H,1H3,(H,15,16,17)
InChI Key KTQZJPKEGPXLRL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-cyano-5-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1209201
GtoPdb PubChem SID 178103052
PubChem CID 46911384
Search Google for chemical match using the InChIKey KTQZJPKEGPXLRL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KTQZJPKEGPXLRL
Search UniChem for chemical match using the InChIKey KTQZJPKEGPXLRL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KTQZJPKEGPXLRL