2-(2-methylpropanamido)-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 275971
• Molecular Formular: C7H9ClN2O3S2
• Molecular Mass: 268.74096
• Monoisotopic Mass: 267.97431184
• SMILES: c1(S(=O)(=O)Cl)sc(NC(=O)C(C)C)nc1
• Canonical SMILES: CC(C(=O)Nc1ncc(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H9ClN2O3S2/c1-4(2)6(11)10-7-9-3-5(14-7)15(8,12)13/h3-4H,1-2H3,(H,9,10,11)
• InChIKey: PZXAQCYNOMYRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropanamido)-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-(2-methylpropanamido)-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-(2-methylpropanamido)-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19381989
• PubChem SID: 164331881
• PubChem CID: 54593940

CALCULATED PROPERTIES

• Acid pKa: 10.5181875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9098161
• LogD (pH = 7.4): 1.9095058
• Log P: 1.9098201
• Molar Refractivity: 58.1582 cm^3
• Polarizability: 23.019173 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.737

Product Information

• Purity: 95%