2-acetamido-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 19222
• Molecular Formular: C5H5ClN2O3S2
• Molecular Mass: 240.6878
• Monoisotopic Mass: 239.94301171
• SMILES: c1(S(=O)(=O)Cl)sc(nc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H5ClN2O3S2/c1-3(9)8-5-7-2-4(12-5)13(6,10)11/h2H,1H3,(H,7,8,9)
• InChIKey: LYOHVKFYBJLEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-acetamido-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-acetamido-1,3-thiazole-5-sulfonyl chloride; 2-(acetylamino)-1,3-thiazole-5-sulfonyl chloride; 2-Acetylamino-thiazole-5-sulfonyl chloride

Database IDs

• CAS Number: 654072-71-6; 69812-30-2
• MDL Number: MFCD05022486
• PubChem SID: 160982529
• PubChem CID: 350261

CALCULATED PROPERTIES

• Acid pKa: 10.581799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6662946
• LogD (pH = 7.4): 0.66602653
• Log P: 0.666298
• Molar Refractivity: 48.9568 cm^3
• Polarizability: 19.419113 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.575

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%