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

• ChemBase ID: 242854
• Molecular Formular: C20H20N4S2
• Molecular Mass: 380.5296
• Monoisotopic Mass: 380.11293866
• SMILES: C1(=C(NC(=N)C(c2nc(cs2)c2ccccc2)C21CCCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=N)C(C21CCCCC2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4S2/c21-11-14-18(25)24-17(22)16(20(14)9-5-2-6-10-20)19-23-15(12-26-19)13-7-3-1-4-8-13/h1,3-4,7-8,12,16,25H,2,5-6,9-10H2,(H2,22,24)
• InChIKey: UWPXIEPPMYTAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02712988
• PubChem SID: 164298764
• PubChem CID: 2906090

CALCULATED PROPERTIES

• Acid pKa: 3.2991421
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.294039
• LogD (pH = 7.4): 5.2967095
• Log P: 5.296679
• Molar Refractivity: 126.9518 cm^3
• Polarizability: 42.393394 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.268

Product Information

• Purity: 95%