2-[(2E,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile

• ChemBase ID: 313125
• Molecular Formular: C14H9Cl2N3S2
• Molecular Mass: 354.27736
• Monoisotopic Mass: 352.96149466
• SMILES: c1([C@H]2S/C(=C(/n3ccnc3)\C#N)/SC2)c(cc(cc1)Cl)Cl
• Canonical SMILES: N#C/C(=C\1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1
• InChI: InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
• InChIKey: YTAOBBFIOAEMLL-REQDGWNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E,4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile
• IUPAC Traditional name: luliconazole
• Synonyms: Luliconazole

Database IDs

• CAS Number: 187164-19-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6144314
• LogD (pH = 7.4): 4.043176
• Log P: 4.0699606
• Molar Refractivity: 101.0005 cm^3
• Polarizability: 34.826797 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base