3-[2-(4-methylbenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 117460
• Molecular Formular: C13H14N2O4S2
• Molecular Mass: 326.39126
• Monoisotopic Mass: 326.03949894
• SMILES: S(=O)(=O)(Nc1nc(cs1)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1csc(n1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O4S2/c1-9-2-5-11(6-3-9)21(18,19)15-13-14-10(8-20-13)4-7-12(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YGIXTKQPCDUMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylbenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(4-methylbenzenesulfonamido)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 3-(2-{[(4-methylphenyl)sulfonyl]amino}-1,3-thiazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD16653152
• PubChem SID: 162102078
• PubChem CID: 33679653

CALCULATED PROPERTIES

• Acid pKa: 3.3680243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13534725
• LogD (pH = 7.4): -1.6781017
• Log P: 2.2736082
• Molar Refractivity: 78.0979 cm^3
• Polarizability: 30.896524 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.7

Product Information

• Purity: 95+%