3-hydroxy-5-[(4-methylphenyl)amino]-1,2-thiazole-4-carbonitrile

• ChemBase ID: 258393
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: c1(c(snc1O)Nc1ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(snc1O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H9N3OS/c1-7-2-4-8(5-3-7)13-11-9(6-12)10(15)14-16-11/h2-5,13H,1H3,(H,14,15)
• InChIKey: UUSSJTAALVYGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-[(4-methylphenyl)amino]-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-hydroxy-5-[(4-methylphenyl)amino]-1,2-thiazole-4-carbonitrile
• Synonyms: 3-hydroxy-5-[(4-methylphenyl)amino]isothiazole-4-carbonitrile

Database IDs

• MDL Number: MFCD11839757
• PubChem SID: 164314303
• PubChem CID: 14171391

CALCULATED PROPERTIES

• Acid pKa: 6.0579104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1070273
• LogD (pH = 7.4): 2.0891008
• Log P: 3.2091908
• Molar Refractivity: 62.7023 cm^3
• Polarizability: 23.068895 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%