2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

• ChemBase ID: 230837
• Molecular Formular: C23H25ClN2OS
• Molecular Mass: 412.9754
• Monoisotopic Mass: 412.13761211
• SMILES: c1(nc(cs1)c1ccc(cc1)CCCCCC)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCCCCCc1ccc(cc1)c1csc(n1)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C23H25ClN2OS/c1-2-3-4-6-9-17-12-14-18(15-13-17)20-16-28-23(25-20)26-22(27)21(24)19-10-7-5-8-11-19/h5,7-8,10-16,21H,2-4,6,9H2,1H3,(H,25,26,27)
• InChIKey: BLTHWYCSCHELLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• Synonyms: 2-Chloro-N-[4-(4-hexyl-phenyl)-thiazol-2-yl]-2-phenyl-acetamide

Database IDs

• MDL Number: MFCD03965238
• PubChem SID: 164286747
• PubChem CID: 3292314

CALCULATED PROPERTIES

• Acid pKa: 10.507778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.7971087
• LogD (pH = 7.4): 7.7967906
• Log P: 7.7971125
• Molar Refractivity: 117.5242 cm^3
• Polarizability: 46.327187 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.99

Product Information

• Purity: 95%