Molecule ID: 504670

IUPAC Name: 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

Description: The molecule is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.

SMILES: O=C(O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=C][S][C][=Branch1][C][=S][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2]

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)

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 4.9