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

• ChemBase ID: 229421
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(nc(cs1)c1ccc(cc1)CC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C13H13ClN2OS/c1-2-9-3-5-10(6-4-9)11-8-18-13(15-11)16-12(17)7-14/h3-6,8H,2,7H2,1H3,(H,15,16,17)
• InChIKey: ZRXDNVDKGJONNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03391378
• PubChem SID: 164285331
• PubChem CID: 2392252

CALCULATED PROPERTIES

• Acid pKa: 10.591882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.082405
• LogD (pH = 7.4): 4.0821433
• Log P: 4.0824084
• Molar Refractivity: 74.7623 cm^3
• Polarizability: 29.36387 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.136

Product Information

• Purity: 95%