methyl 2-(2-methanesulfonamido-1,3-thiazol-4-yl)acetate

• ChemBase ID: 122565
• Molecular Formular: C7H10N2O4S2
• Molecular Mass: 250.2953
• Monoisotopic Mass: 250.00819881
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)OC)cs1)C
• Canonical SMILES: COC(=O)Cc1csc(n1)NS(=O)(=O)C
• InChI: InChI=1S/C7H10N2O4S2/c1-13-6(10)3-5-4-14-7(8-5)9-15(2,11)12/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: YUCYQPSSGYYJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methanesulfonamido-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-methanesulfonamido-1,3-thiazol-4-yl)acetate
• Synonyms: methyl 2-(2-(methylsulfonamido)thiazol-4-yl)acetate

Database IDs

• PubChem SID: 162216918
• PubChem CID: 17571582

CALCULATED PROPERTIES

• Acid pKa: 6.3026814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19687967
• LogD (pH = 7.4): -0.8867531
• Log P: -0.14107955
• Molar Refractivity: 53.1276 cm^3
• Polarizability: 21.799654 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true