ethyl 5-sulfamoyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 245354
• Molecular Formular: C6H8N2O4S2
• Molecular Mass: 236.26872
• Monoisotopic Mass: 235.99254875
• SMILES: c1(S(=O)(=O)N)c(ncs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncsc1S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O4S2/c1-2-12-5(9)4-6(13-3-8-4)14(7,10)11/h3H,2H2,1H3,(H2,7,10,11)
• InChIKey: QJNGZDUTESWHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-sulfamoyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-sulfamoyl-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 5-sulfamoyl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD23144042
• PubChem SID: 164301264
• PubChem CID: 71757691

CALCULATED PROPERTIES

• Acid pKa: 7.215847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05712316
• LogD (pH = 7.4): -0.38282856
• Log P: -0.049799416
• Molar Refractivity: 48.9861 cm^3
• Polarizability: 19.990728 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.948

Product Information

• Purity: 95%