3-methyl-5-(phenylamino)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 250003
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(c(c(ns1)C)C#N)Nc1ccccc1
• Canonical SMILES: N#Cc1c(snc1C)Nc1ccccc1
• InChI: InChI=1S/C11H9N3S/c1-8-10(7-12)11(15-14-8)13-9-5-3-2-4-6-9/h2-6,13H,1H3
• InChIKey: JOPGWNWRNVAFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(phenylamino)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-methyl-5-(phenylamino)-1,2-thiazole-4-carbonitrile
• Synonyms: 5-anilino-3-methylisothiazole-4-carbonitrile

Database IDs

• CAS Number: 91093-88-8
• MDL Number: MFCD06244777
• PubChem SID: 164305913
• PubChem CID: 1493677

CALCULATED PROPERTIES

• Acid pKa: 13.06816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5335314
• LogD (pH = 7.4): 2.5362122
• Log P: 2.5362475
• Molar Refractivity: 59.9582 cm^3
• Polarizability: 22.437437 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%