2-chloro-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide hydrochloride

• ChemBase ID: 30453
• Molecular Formular: C5H6Cl2N2O2S
• Molecular Mass: 229.08434
• Monoisotopic Mass: 227.9527038
• SMILES: N1=C(NC(=O)CCl)SCC1=O.Cl
• Canonical SMILES: ClCC(=O)NC1=NC(=O)CS1.Cl
• InChI: InChI=1S/C5H5ClN2O2S.ClH/c6-1-3(9)7-5-8-4(10)2-11-5;/h1-2H2,(H,7,8,9,10);1H
• InChIKey: HUEBGJHHUSWNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(4-oxo-5H-1,3-thiazol-2-yl)acetamide hydrochloride
• Synonyms: 2-Chloro-N-(4-oxo-4,5-dihydro-thiazol-2-yl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD11506452
• PubChem SID: 160993760
• PubChem CID: 46736406

CALCULATED PROPERTIES

• Acid pKa: 4.774879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98816854
• LogD (pH = 7.4): -2.619821
• Log P: -0.19125395
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 16.33886 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false