Molecule ID: 1365101

IUPAC Name: (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Description: The molecule is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.

SMILES: Cc1cc(/C=C2/SC(=S)N=C2O)c(C)n1-c1cccnc1

SELFIES: [C][C][=C][C][Branch1][=N][/C][=C][/S][C][=Branch1][C][=S][N][=C][Ring1][=Branch1][O][=C][Branch1][C][C][N][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1]

InChI: InChI=1S/C15H13N3OS2/c1-9-6-11(7-13-14(19)17-15(20)21-13)10(2)18(9)12-4-3-5-16-8-12/h3-8H,1-2H3,(H,17,19,20)/b13-7+

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 2.9