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

• ChemBase ID: 26861
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(nc(cs1)c1ccc(cc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H11ClN2OS/c1-8-2-4-9(5-3-8)10-7-17-12(14-10)15-11(16)6-13/h2-5,7H,6H2,1H3,(H,14,15,16)
• InChIKey: OVZLZSDKRSUJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-(4-p-tolyl-thiazol-2-yl)-acetamide; 2-Chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-acetamide

Database IDs

• CAS Number: 6081-87-4
• MDL Number: MFCD00657851
• PubChem SID: 160990168
• PubChem CID: 824089

CALCULATED PROPERTIES

• Acid pKa: 10.591887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6378365
• LogD (pH = 7.4): 3.6375747
• Log P: 3.6378398
• Molar Refractivity: 70.1613 cm^3
• Polarizability: 27.526197 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 171°C
• Hydrophobicity(logP): 3.607

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%