2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

• ChemBase ID: 14201
• Molecular Formular: C11H9NO5S
• Molecular Mass: 267.25786
• Monoisotopic Mass: 267.02014339
• SMILES: N1(c2ccc(cc2)O)C(=O)C(SC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1SC(=O)N(C1=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H9NO5S/c13-7-3-1-6(2-4-7)12-10(16)8(5-9(14)15)18-11(12)17/h1-4,8,13H,5H2,(H,14,15)
• InChIKey: JORLYHNABIENJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: [3-(4-Hydroxy-phenyl)-2,4-dioxo-thiazolidin-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD02081302
• PubChem SID: 160977508
• PubChem CID: 3132196

CALCULATED PROPERTIES

• Acid pKa: 3.3964858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8638275
• LogD (pH = 7.4): -2.188448
• Log P: 1.2272573
• Molar Refractivity: 62.7241 cm^3
• Polarizability: 24.45263 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false