N-{4-[4-(butan-2-yl)phenyl]-1,3-thiazol-2-yl}-2-chloroacetamide

• ChemBase ID: 230752
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: c1(nc(cs1)c1ccc(cc1)C(CC)C)NC(=O)CCl
• Canonical SMILES: CCC(c1ccc(cc1)c1csc(n1)NC(=O)CCl)C
• InChI: InChI=1S/C15H17ClN2OS/c1-3-10(2)11-4-6-12(7-5-11)13-9-20-15(17-13)18-14(19)8-16/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
• InChIKey: VKAVIHUIDOZMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(butan-2-yl)phenyl]-1,3-thiazol-2-yl}-2-chloroacetamide
• IUPAC Traditional name: 2-chloro-N-{4-[4-(sec-butyl)phenyl]-1,3-thiazol-2-yl}acetamide
• Synonyms: N-[4-(4-sec-Butyl-phenyl)-thiazol-2-yl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD02174289
• PubChem SID: 164286662
• PubChem CID: 3777220

CALCULATED PROPERTIES

• Acid pKa: 10.591874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.813993
• LogD (pH = 7.4): 4.813731
• Log P: 4.8139963
• Molar Refractivity: 83.9119 cm^3
• Polarizability: 33.042347 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.064

Product Information

• Purity: 95%