N-[5-bromo-4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-bromophenyl)acetamide

• ChemBase ID: 83298
• Molecular Formular: C12H9Br2ClN2OS
• Molecular Mass: 424.53866
• Monoisotopic Mass: 421.8490856
• SMILES: s1c(nc(c1Br)CCl)N(c1ccc(cc1)Br)C(=O)C
• Canonical SMILES: ClCc1nc(sc1Br)N(c1ccc(cc1)Br)C(=O)C
• InChI: InChI=1S/C12H9Br2ClN2OS/c1-7(18)17(9-4-2-8(13)3-5-9)12-16-10(6-15)11(14)19-12/h2-5H,6H2,1H3
• InChIKey: HXXONFUYMKZOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-bromo-4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-bromophenyl)acetamide
• IUPAC Traditional name: N-[5-bromo-4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-bromophenyl)acetamide
• Synonyms: N1-[5-bromo-4-(chloromethyl)-1,3-thiazol-2-yl]-N1-(4-bromophenyl)acetamide

Database IDs

• MDL Number: MFCD00098999
• PubChem SID: 162070417
• PubChem CID: 2780031

CALCULATED PROPERTIES

• Acid pKa: 19.32426
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.448239
• LogD (pH = 7.4): 4.448239
• Log P: 4.448239
• Molar Refractivity: 82.2464 cm^3
• Polarizability: 32.27486 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true