2-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 17747
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: c1(nc(c(s1)C)CC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)C)CC
• InChI: InChI=1S/C8H11ClN2OS/c1-3-6-5(2)13-8(10-6)11-7(12)4-9/h3-4H2,1-2H3,(H,10,11,12)
• InChIKey: MSHQDDQHSXQNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4-ethyl-5-methyl-thiazol-2-yl)-acetamide; 2-chloro-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD06753298
• PubChem SID: 160981054
• PubChem CID: 3164323

CALCULATED PROPERTIES

• Acid pKa: 10.697672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5691044
• LogD (pH = 7.4): 2.5689018
• Log P: 2.5691097
• Molar Refractivity: 54.6306 cm^3
• Polarizability: 20.289461 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%