3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 113449
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: N1(C(=O)SCC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CSC1=O
• InChI: InChI=1S/C9H7NO3S/c11-7-3-1-6(2-4-7)10-8(12)5-14-9(10)13/h1-4,11H,5H2
• InChIKey: ZTQGVJBDYPAEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(4-Hydroxyphenyl)-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01026730
• PubChem SID: 162097990
• PubChem CID: 1861317

CALCULATED PROPERTIES

• Acid pKa: 8.95657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3001542
• LogD (pH = 7.4): 1.2884892
• Log P: 1.3003049
• Molar Refractivity: 52.1948 cm^3
• Polarizability: 20.156464 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.507

Product Information

• Purity: 95+%