(5E)-5-[(4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

• ChemBase ID: 113305
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: N1C(=N)S/C(=C/c2ccc(cc2)O)/C1=O
• Canonical SMILES: O=C1NC(=N)S/C/1=C/c1ccc(cc1)O
• InChI: InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5+
• InChIKey: YBHQCJILTOVLHD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
• IUPAC Traditional name: (5E)-5-[(4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
• Synonyms: (5E)-5-(4-hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD00497168
• PubChem SID: 162099249
• PubChem CID: 1206242

CALCULATED PROPERTIES

• Acid pKa: 9.294802
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5589397
• LogD (pH = 7.4): 1.5536039
• Log P: 1.5590552
• Molar Refractivity: 70.6739 cm^3
• Polarizability: 22.44333 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.279

Product Information

• Purity: 95+%