2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

• ChemBase ID: 127634
• Molecular Formular: C20H16F3NO3S2
• Molecular Mass: 439.4711496
• Monoisotopic Mass: 439.05237004
• SMILES: O=C(O)COc1ccc(cc1)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)COc1ccc(cc1)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO3S2/c1-12-17(11-28-16-8-6-15(7-9-16)27-10-18(25)26)29-19(24-12)13-2-4-14(5-3-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,25,26)
• InChIKey: DJWXMPYNYSBGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxyacetic acid
• Synonyms: GW 501516

Database IDs

• CAS Number: 317318-70-0
• PubChem SID: 162221952
• PubChem CID: 9803963; 9889384
• CHEMBL: 38943
• IUPHAR ligand ID: 2687
• Wikipedia Title: GW_501516

CALCULATED PROPERTIES

• Acid pKa: 3.3512526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.200603
• LogD (pH = 7.4): 1.9452096
• Log P: 5.136187
• Molar Refractivity: 116.8398 cm^3
• Polarizability: 40.577316 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: oral
• Legal Status: unscheduled (Australia); unscheduled (UK); unscheduled (US)