5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile

• ChemBase ID: 247056
• Molecular Formular: C15H17N3OS2
• Molecular Mass: 319.44498
• Monoisotopic Mass: 319.08130418
• SMILES: C1(=C(NC(=O)C(c2nc(cs2)C)C21CCCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=O)C(C21CCCCC2)c1scc(n1)C
• InChI: InChI=1S/C15H17N3OS2/c1-9-8-21-14(17-9)11-12(19)18-13(20)10(7-16)15(11)5-3-2-4-6-15/h8,11,20H,2-6H2,1H3,(H,18,19)
• InChIKey: GKDGJKDGHHITIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
• IUPAC Traditional name: 5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
• Synonyms: 2-mercapto-5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-3-azaspiro[5.5]undec-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD06660522
• PubChem SID: 164302966
• PubChem CID: 4962002

CALCULATED PROPERTIES

• Acid pKa: 7.115064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6199267
• LogD (pH = 7.4): 2.2196777
• Log P: 2.629748
• Molar Refractivity: 94.3071 cm^3
• Polarizability: 32.576794 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%