N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 232319
• Molecular Formular: C18H14BrClN2OS
• Molecular Mass: 421.73856
• Monoisotopic Mass: 419.96987376
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1scc(n1)c1ccc(cc1)Br)Cc1ccccc1
• InChI: InChI=1S/C18H14BrClN2OS/c19-15-8-6-14(7-9-15)16-12-24-18(21-16)22(17(23)10-20)11-13-4-2-1-3-5-13/h1-9,12H,10-11H2
• InChIKey: PKDNBEYLPYQOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloroacetamide
• Synonyms: N-Benzyl-N-[4-(4-bromo-phenyl)-thiazol-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD04608657
• PubChem SID: 164288229
• PubChem CID: 2447524

CALCULATED PROPERTIES

• Acid pKa: 16.433842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4817104
• LogD (pH = 7.4): 5.4817104
• Log P: 5.4817104
• Molar Refractivity: 100.4714 cm^3
• Polarizability: 39.924755 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.283

Product Information

• Purity: 95%