2-(4-methoxybenzenesulfonamido)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 117269
• Molecular Formular: C12H12N2O5S2
• Molecular Mass: 328.36408
• Monoisotopic Mass: 328.01876349
• SMILES: S(=O)(=O)(Nc1nc(c(s1)C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O5S2/c1-7-10(11(15)16)20-12(13-7)14-21(17,18)9-5-3-8(19-2)4-6-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: MXDLCQQIWVNBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-{[(4-methoxyphenyl)sulfonyl]amino}-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 951921-91-8
• MDL Number: MFCD09864145
• PubChem SID: 162101997
• PubChem CID: 20983638

CALCULATED PROPERTIES

• Acid pKa: 3.1051302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8124979
• LogD (pH = 7.4): -2.3739657
• Log P: 1.5676751
• Molar Refractivity: 75.6669 cm^3
• Polarizability: 29.805119 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.845

Product Information

• Purity: 95+%