2-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 229390
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc(cs1)c1ccc(cc1)CC)NC(=O)C(Cl)C
• Canonical SMILES: CCc1ccc(cc1)c1csc(n1)NC(=O)C(Cl)C
• InChI: InChI=1S/C14H15ClN2OS/c1-3-10-4-6-11(7-5-10)12-8-19-14(16-12)17-13(18)9(2)15/h4-9H,3H2,1-2H3,(H,16,17,18)
• InChIKey: OHPFFMUNSCOOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(4-ethyl-phenyl)-thiazol-2-yl]-propionamide

Database IDs

• MDL Number: MFCD03966878
• PubChem SID: 164285300
• PubChem CID: 4988713

CALCULATED PROPERTIES

• Acid pKa: 10.5594225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6511693
• LogD (pH = 7.4): 4.650887
• Log P: 4.6511726
• Molar Refractivity: 79.2562 cm^3
• Polarizability: 31.2041 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 4.665

Product Information

• Purity: 95%