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

• ChemBase ID: 275970
• Molecular Formular: C6H7ClN2O3S2
• Molecular Mass: 254.71438
• Monoisotopic Mass: 253.95866177
• SMILES: c1(S(=O)(=O)Cl)sc(nc1)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1ncc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O3S2/c1-2-4(10)9-6-8-3-5(13-6)14(7,11)12/h3H,2H2,1H3,(H,8,9,10)
• InChIKey: BWXHXBUEGSRQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propanamido-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-propanamido-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-propanamido-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19381988
• PubChem SID: 164331880
• PubChem CID: 54593939

CALCULATED PROPERTIES

• Acid pKa: 10.549771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3668301
• LogD (pH = 7.4): 1.3665416
• Log P: 1.3668338
• Molar Refractivity: 53.5837 cm^3
• Polarizability: 21.21625 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.046

Product Information

• Purity: 95%