10-(4-methyl-1,3-thiazol-2-yl)-9-oxo-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile

• ChemBase ID: 246870
• Molecular Formular: C14H15N3OS2
• Molecular Mass: 305.4184
• Monoisotopic Mass: 305.06565412
• SMILES: C1(=C(NC(=O)C(c2nc(cs2)C)C21CCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=O)C(C21CCCC2)c1scc(n1)C
• InChI: InChI=1S/C14H15N3OS2/c1-8-7-20-13(16-8)10-11(18)17-12(19)9(6-15)14(10)4-2-3-5-14/h7,10,19H,2-5H2,1H3,(H,17,18)
• InChIKey: CFOSPKQXEORSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-methyl-1,3-thiazol-2-yl)-9-oxo-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile
• IUPAC Traditional name: 10-(4-methyl-1,3-thiazol-2-yl)-9-oxo-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile
• Synonyms: 7-mercapto-10-(4-methyl-1,3-thiazol-2-yl)-9-oxo-8-azaspiro[4.5]dec-6-ene-6-carbonitrile

Database IDs

• MDL Number: MFCD06655360
• PubChem SID: 164302780
• PubChem CID: 4961980

CALCULATED PROPERTIES

• Acid pKa: 7.080029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1745577
• LogD (pH = 7.4): 1.7561475
• Log P: 2.1851795
• Molar Refractivity: 89.7061 cm^3
• Polarizability: 30.743292 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%