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

• ChemBase ID: 84671
• Molecular Formular: C12H10BrClN2OS
• Molecular Mass: 345.6426
• Monoisotopic Mass: 343.93857363
• SMILES: N(c1nc(cs1)CCl)(c1ccc(cc1)Br)C(=O)C
• Canonical SMILES: ClCc1csc(n1)N(c1ccc(cc1)Br)C(=O)C
• InChI: InChI=1S/C12H10BrClN2OS/c1-8(17)16(11-4-2-9(13)3-5-11)12-15-10(6-14)7-18-12/h2-5,7H,6H2,1H3
• InChIKey: DFUXCNQLRYKMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728544
• PubChem SID: 162071787
• PubChem CID: 2782369

CALCULATED PROPERTIES

• Acid pKa: 19.326855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.51349
• LogD (pH = 7.4): 3.5134902
• Log P: 3.5134902
• Molar Refractivity: 75.4637 cm^3
• Polarizability: 29.182821 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true