2-chloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 230755
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: c1(nc(NC(=O)CCl)sc1)c1c(cc(cc1C)C)C
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H15ClN2OS/c1-8-4-9(2)13(10(3)5-8)11-7-19-14(16-11)17-12(18)6-15/h4-5,7H,6H2,1-3H3,(H,16,17,18)
• InChIKey: AXBTVPSSICXNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(2,4,6-trimethyl-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• MDL Number: MFCD03964632
• PubChem SID: 164286665
• PubChem CID: 2384451

CALCULATED PROPERTIES

• Acid pKa: 10.59154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.664679
• LogD (pH = 7.4): 4.6644173
• Log P: 4.664683
• Molar Refractivity: 80.2437 cm^3
• Polarizability: 31.050056 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.005

Product Information

• Purity: 95%