2,2,2-trichloro-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 256897
• Molecular Formular: C5H3Cl3N2OS
• Molecular Mass: 245.51412
• Monoisotopic Mass: 243.90316677
• SMILES: N(C(=O)C(Cl)(Cl)Cl)c1nccs1
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1nccs1
• InChI: InChI=1S/C5H3Cl3N2OS/c6-5(7,8)3(11)10-4-9-1-2-12-4/h1-2H,(H,9,10,11)
• InChIKey: KWVAHFLPHCQYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2,2,2-trichloro-N-1,3-thiazol-2-ylacetamide

Database IDs

• MDL Number: MFCD00520427
• PubChem SID: 164312807
• PubChem CID: 1415429

CALCULATED PROPERTIES

• Acid pKa: 10.221799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3063786
• LogD (pH = 7.4): 2.3057659
• Log P: 2.3063874
• Molar Refractivity: 51.1173 cm^3
• Polarizability: 18.929111 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%