6-amino-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 245235
• Molecular Formular: C15H10N4S2
• Molecular Mass: 310.3967
• Monoisotopic Mass: 310.03468834
• SMILES: c1(c2c(nc(c(c2)C#N)S)N)nc(cs1)c1ccccc1
• Canonical SMILES: N#Cc1cc(c2scc(n2)c2ccccc2)c(nc1S)N
• InChI: InChI=1S/C15H10N4S2/c16-7-10-6-11(13(17)19-14(10)20)15-18-12(8-21-15)9-4-2-1-3-5-9/h1-6,8H,(H3,17,19,20)
• InChIKey: WHDFSMCYEBZRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 6-amino-2-mercapto-5-(4-phenyl-1,3-thiazol-2-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD06655270
• PubChem SID: 164301145
• PubChem CID: 16226695

CALCULATED PROPERTIES

• Acid pKa: 7.409395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7763598
• LogD (pH = 7.4): 3.5007887
• Log P: 3.7815046
• Molar Refractivity: 98.0341 cm^3
• Polarizability: 34.47965 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%