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

• ChemBase ID: 231039
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc(cs1)c1ccc(cc1)CCC)NC(=O)CCl
• Canonical SMILES: CCCc1ccc(cc1)c1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C14H15ClN2OS/c1-2-3-10-4-6-11(7-5-10)12-9-19-14(16-12)17-13(18)8-15/h4-7,9H,2-3,8H2,1H3,(H,16,17,18)
• InChIKey: HSLBQXXLVNDCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964554
• PubChem SID: 164286949
• PubChem CID: 2384242

CALCULATED PROPERTIES

• Acid pKa: 10.59188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5269737
• LogD (pH = 7.4): 4.526712
• Log P: 4.526977
• Molar Refractivity: 79.3633 cm^3
• Polarizability: 31.203007 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.665

Product Information

• Purity: 95%