PAT5A   

GtoPdb Ligand ID: 2709

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 96.83
Molecular weight 381.11
XLogP 3.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=O)C(=Cc2ccc(cc2)OCC2CCCN2c2ccccn2)S1
Isomeric SMILES O=C1NC(=O)/C(=C/c2ccc(cc2)OCC2CCCN2c2ccccn2)/S1
InChI InChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18/h1-2,5-10,12,15H,3-4,11,13H2,(H,22,24,25)/b17-12-
InChI Key GRLCJTHTWOJWJS-ATVHPVEESA-N
Classification
Compound class Synthetic organic
IUPAC Name
(5Z)-5-[[4-[(1-pyridin-2-ylpyrrolidin-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Database Links
GtoPdb PubChem SID 135650788
PubChem CID 18980163
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