2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 96474
• Molecular Formular: C12H10F3N3O3S
• Molecular Mass: 333.2863096
• Monoisotopic Mass: 333.03949686
• SMILES: n1nc(c(s1)C(=O)OCCOc1cc(ccn1)C(F)(F)F)C
• Canonical SMILES: O=C(c1snnc1C)OCCOc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O3S/c1-7-10(22-18-17-7)11(19)21-5-4-20-9-6-8(2-3-16-9)12(13,14)15/h2-3,6H,4-5H2,1H3
• InChIKey: WPBQFKLUSKOESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• Synonyms: 2-{[4-(trifluoromethyl)-2-pyridyl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

Database IDs

• MDL Number: MFCD00209063
• PubChem SID: 162083123
• PubChem CID: 2781565

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7274323
• LogD (pH = 7.4): 2.7279465
• Log P: 2.7279532
• Molar Refractivity: 71.4394 cm^3
• Polarizability: 26.210735 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true