2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide

• ChemBase ID: 229420
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(N(C(=O)CCl)c2ccccc2)nc(cs1)C
• Canonical SMILES: ClCC(=O)N(c1scc(n1)C)c1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c1-9-8-17-12(14-9)15(11(16)7-13)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• InChIKey: ANTVEXRUHJVROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
• Synonyms: 2-Chloro-N-(4-methyl-thiazol-2-yl)-N-phenyl-acetamide

Database IDs

• MDL Number: MFCD03966862
• PubChem SID: 164285330
• PubChem CID: 2392260

CALCULATED PROPERTIES

• Acid pKa: 15.181422
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7447371
• LogD (pH = 7.4): 2.7447374
• Log P: 2.7447374
• Molar Refractivity: 67.8409 cm^3
• Polarizability: 26.192394 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%