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

• ChemBase ID: 229441
• Molecular Formular: C17H21ClN2OS
• Molecular Mass: 336.87944
• Monoisotopic Mass: 336.10631198
• SMILES: c1(nc(cs1)c1ccc(cc1)CCCCCC)NC(=O)CCl
• Canonical SMILES: CCCCCCc1ccc(cc1)c1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C17H21ClN2OS/c1-2-3-4-5-6-13-7-9-14(10-8-13)15-12-22-17(19-15)20-16(21)11-18/h7-10,12H,2-6,11H2,1H3,(H,19,20,21)
• InChIKey: PBJGADGELNFTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964654
• PubChem SID: 164285351
• PubChem CID: 2384506

CALCULATED PROPERTIES

• Acid pKa: 10.59188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8606796
• LogD (pH = 7.4): 5.860418
• Log P: 5.860683
• Molar Refractivity: 93.1663 cm^3
• Polarizability: 36.72497 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.252

Product Information

• Purity: 95%