(5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 51762
• Molecular Formular: C10H7NO3S
• Molecular Mass: 221.23248
• Monoisotopic Mass: 221.01466409
• SMILES: N1C(=O)S/C(=C/c2ccc(cc2)O)/C1=O
• Canonical SMILES: O=C1NC(=O)S/C/1=C/c1ccc(cc1)O
• InChI: InChI=1S/C10H7NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
• InChIKey: ARHIHDVVUHVQCP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[(E)-(4-Hydroxyphenyl)methylidene]-1,3-thiazolane-2,4-dione

Database IDs

• CAS Number: 103788-60-9
• MDL Number: MFCD00640639
• PubChem SID: 162056525
• PubChem CID: 1276528

CALCULATED PROPERTIES

• Acid pKa: 7.8856993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5446303
• LogD (pH = 7.4): 1.4242405
• Log P: 1.5463936
• Molar Refractivity: 58.2019 cm^3
• Polarizability: 21.822752 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 301 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%