Molecule ID: 68896331

IUPAC Name: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfonyl]phenoxy]acetic acid

Description: The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.

SMILES: Cc1cc(S(=O)(=O)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O

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

InChI: InChI=1S/C21H18F3NO5S2/c1-12-9-16(7-8-17(12)30-10-19(26)27)32(28,29)11-18-13(2)25-20(31-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 4.6