CFTRinh-172   

GtoPdb Ligand ID: 4153

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 115
Molecular weight 409.01
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES S=C1SC(=Cc2ccc(cc2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F
Isomeric SMILES S=C1SC(=Cc2ccc(cc2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F
InChI InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)
InChI Key JIMHYXZZCWVCMI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)benzoic acid
Database Links
GtoPdb PubChem SID 178100974
PubChem CID 504670
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