DRF 2519   

GtoPdb Ligand ID: 2671

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 110.24
Molecular weight 398.09
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN1COc2c(C1=O)cccc2
Isomeric SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN1COc2c(C1=O)cccc2
InChI InChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-14(8-6-13)26-10-9-22-12-27-16-4-2-1-3-15(16)19(22)24/h1-8,17H,9-12H2,(H,21,23,25)
InChI Key RFMNEXVCPAPDRA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Database Links
CAS Registry No. 194713-46-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1491825
GtoPdb PubChem SID 135650210
PubChem CID 9908833
Search Google for chemical match using the InChIKey RFMNEXVCPAPDRA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RFMNEXVCPAPDRA
Search UniChem for chemical match using the InChIKey RFMNEXVCPAPDRA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone RFMNEXVCPAPDRA