(4E)-4-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-2-one

• ChemBase ID: 113455
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: N1C(=O)SC/C/1=N\c1ccc(cc1)O
• Canonical SMILES: O=C1SC/C(=N\c2ccc(cc2)O)/N1
• InChI: InChI=1S/C9H8N2O2S/c12-7-3-1-6(2-4-7)10-8-5-14-9(13)11-8/h1-4,12H,5H2,(H,10,11,13)
• InChIKey: AHWCHZIQPYFQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-2-one
• IUPAC Traditional name: (4E)-4-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-2-one
• Synonyms: 4-[(E)-4-Hydroxy-phenylimino]-thiazolidin-2-one

Database IDs

• CAS Number: 19387-61-2
• MDL Number: MFCD02051815
• PubChem SID: 162098393
• PubChem CID: 869776

CALCULATED PROPERTIES

• Acid pKa: 9.198024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80191207
• LogD (pH = 7.4): 1.4551374
• Log P: 1.480429
• Molar Refractivity: 56.2661 cm^3
• Polarizability: 20.774351 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.361

Product Information

• Purity: 95+%