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

• ChemBase ID: 232668
• Molecular Formular: C19H16BrClN2OS
• Molecular Mass: 435.76514
• Monoisotopic Mass: 433.98552382
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N(c1cc(cc(c1)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1cc(C)cc(c1)C)c1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C19H16BrClN2OS/c1-12-7-13(2)9-16(8-12)23(18(24)10-21)19-22-17(11-25-19)14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3
• InChIKey: YOJJLCDFNMBGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04617312
• PubChem SID: 164288578
• PubChem CID: 3857136

CALCULATED PROPERTIES

• Acid pKa: 15.179871
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4420385
• LogD (pH = 7.4): 6.4420385
• Log P: 6.4420385
• Molar Refractivity: 105.7188 cm^3
• Polarizability: 41.593723 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.452

Product Information

• Purity: 95%