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

• ChemBase ID: 12791
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: C1(=O)N/C(=N\c2ccc(cc2)O)/SC1CC(=O)O
• Canonical SMILES: OC(=O)CC1S/C(=N/c2ccc(cc2)O)/NC1=O
• InChI: InChI=1S/C11H10N2O4S/c14-7-3-1-6(2-4-7)12-11-13-10(17)8(18-11)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)(H,12,13,17)
• InChIKey: GEJQZHHQJXYOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-2-[(4-hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [(2E)-2-[(4-hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: [2-(4-Hydroxy-phenylimino)-4-oxo-thiazolidin-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD02074016
• PubChem SID: 160976098
• PubChem CID: 2936332

CALCULATED PROPERTIES

• Acid pKa: 3.269768
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19345704
• LogD (pH = 7.4): -1.7648821
• Log P: 0.37604675
• Molar Refractivity: 66.7954 cm^3
• Polarizability: 25.038013 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false