2-bromo-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 101732
• Molecular Formular: C12H9BrClNOS
• Molecular Mass: 330.62796
• Monoisotopic Mass: 328.92767459
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9BrClNOS/c1-7-11(10(16)6-13)17-12(15-7)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
• InChIKey: MDZFMZALZSZQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54001-36-4
• MDL Number: MFCD04115414
• PubChem SID: 162088868
• PubChem CID: 2794647

CALCULATED PROPERTIES

• Acid pKa: 14.2101755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.805138
• LogD (pH = 7.4): 3.8051496
• Log P: 3.8051498
• Molar Refractivity: 83.6879 cm^3
• Polarizability: 28.533035 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%