compound B [PMID:18477808]   

GtoPdb Ligand ID: 3367

Synonyms: cpd B | Cpd-B
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 93.59
Molecular weight 416.02
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1C)Oc1ncc(cc1Cl)C(F)(F)F
Isomeric SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1C)Oc1ncc(cc1Cl)C(F)(F)F
InChI InChI=1S/C17H12ClF3N2O3S/c1-8-4-11(3-2-9(8)5-13-14(24)23-16(25)27-13)26-15-12(18)6-10(7-22-15)17(19,20)21/h2-4,6-7,13H,5H2,1H3,(H,23,24,25)
InChI Key ZAMASFSDWVSMSY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-2-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
Synonyms
cpd B | Cpd-B
Database Links
ChEMBL Ligand CHEMBL604126
GtoPdb PubChem SID 178100391
PubChem CID 46216676
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