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

• ChemBase ID: 255405
• Molecular Formular: C6H8Cl2N2OS
• Molecular Mass: 227.11152
• Monoisotopic Mass: 225.97343925
• SMILES: c1(nc(cs1)C)NC(=O)CCl.Cl
• Canonical SMILES: Cc1csc(n1)NC(=O)CCl.Cl
• InChI: InChI=1S/C6H7ClN2OS.ClH/c1-4-3-11-6(8-4)9-5(10)2-7;/h3H,2H2,1H3,(H,8,9,10);1H
• InChIKey: WCNHQPWVWRWEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971562
• PubChem SID: 164311315
• PubChem CID: 43810578

CALCULATED PROPERTIES

• Acid pKa: 10.611831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.222709
• LogD (pH = 7.4): 1.2224597
• Log P: 1.222713
• Molar Refractivity: 44.9474 cm^3
• Polarizability: 16.732334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.509

Product Information

• Purity: 95%