2-[(4-hydroxyphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 113450
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: N1=C(SCC1=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C1CSC(=N1)Nc1ccc(cc1)O
• InChI: InChI=1S/C9H8N2O2S/c12-7-3-1-6(2-4-7)10-9-11-8(13)5-14-9/h1-4,12H,5H2,(H,10,11,13)
• InChIKey: QCHXTRSZKFRYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-[(4-hydroxyphenyl)amino]-5H-1,3-thiazol-4-one
• Synonyms: 2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one

Database IDs

• MDL Number: MFCD02073910
• PubChem SID: 162098856
• PubChem CID: 2770828

CALCULATED PROPERTIES

• Acid pKa: 3.8841422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.382125
• LogD (pH = 7.4): -1.558296
• Log P: 1.2204732
• Molar Refractivity: 55.8327 cm^3
• Polarizability: 20.779278 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.029

Product Information

• Purity: 95+%