2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 101723
• Molecular Formular: C13H9BrF3NOS
• Molecular Mass: 364.1808696
• Monoisotopic Mass: 362.95403157
• SMILES: c1(sc(nc1C)c1ccc(C(F)(F)F)cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9BrF3NOS/c1-7-11(10(19)6-14)20-12(18-7)8-2-4-9(5-3-8)13(15,16)17/h2-5H,6H2,1H3
• InChIKey: XGHUMHHAMHEPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethanone
• Synonyms: 2-bromo-1-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}-1-ethanone

Database IDs

• CAS Number: 845885-81-6
• MDL Number: MFCD05664414
• PubChem SID: 162088866
• PubChem CID: 2794631

CALCULATED PROPERTIES

• Acid pKa: 14.209557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.078942
• LogD (pH = 7.4): 4.0789533
• Log P: 4.0789537
• Molar Refractivity: 84.8568 cm^3
• Polarizability: 27.975327 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%