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

• ChemBase ID: 117462
• Molecular Formular: C13H14N2O5S2
• Molecular Mass: 342.39066
• Monoisotopic Mass: 342.03441356
• SMILES: S(=O)(=O)(Nc1nc(cs1)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1scc(n1)CCC(=O)O
• InChI: InChI=1S/C13H14N2O5S2/c1-20-10-3-5-11(6-4-10)22(18,19)15-13-14-9(8-21-13)2-7-12(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: LUYUYNXNVLCHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653154
• PubChem SID: 162102079
• PubChem CID: 33679661

CALCULATED PROPERTIES

• Acid pKa: 3.3411264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5603751
• LogD (pH = 7.4): -2.3429132
• Log P: 1.6025156
• Molar Refractivity: 79.5199 cm^3
• Polarizability: 31.701984 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.358

Product Information

• Purity: 95+%