2-[2-(4-methoxybenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117270
• Molecular Formular: C12H12N2O5S2
• Molecular Mass: 328.36408
• Monoisotopic Mass: 328.01876349
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)O)cs1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C12H12N2O5S2/c1-19-9-2-4-10(5-3-9)21(17,18)14-12-13-8(7-20-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: ONNNPCGCFUVJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxybenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-methoxybenzenesulfonamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-{[(4-methoxyphenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetic acid; 2-(2-(4-methoxyphenylsulfonamido)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09749774
• PubChem SID: 162101968
• PubChem CID: 16394955

CALCULATED PROPERTIES

• Acid pKa: 3.2152247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6121098
• LogD (pH = 7.4): -2.3008075
• Log P: 1.6698812
• Molar Refractivity: 74.9707 cm^3
• Polarizability: 29.882935 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.27

Product Information

• Purity: 95+%