ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 245352
• Molecular Formular: C7H10N2O4S2
• Molecular Mass: 250.2953
• Monoisotopic Mass: 250.00819881
• SMILES: c1(c(nc(s1)C)C(=O)OCC)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)c1nc(sc1S(=O)(=O)N)C
• InChI: InChI=1S/C7H10N2O4S2/c1-3-13-6(10)5-7(15(8,11)12)14-4(2)9-5/h3H2,1-2H3,(H2,8,11,12)
• InChIKey: PPSWXNDZGLIISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD23144040
• PubChem SID: 164301262
• PubChem CID: 13329102

CALCULATED PROPERTIES

• Acid pKa: 7.5409217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06978125
• LogD (pH = 7.4): -0.12859124
• Log P: 0.073265314
• Molar Refractivity: 53.4268 cm^3
• Polarizability: 21.72115 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.449

Product Information

• Purity: 95%