2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole

• ChemBase ID: 361357
• Molecular Formular: C18H21N3S2
• Molecular Mass: 343.50944
• Monoisotopic Mass: 343.11768969
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)C(c1nc(sc1)C)C
• Canonical SMILES: CSCCc1c(ncn1C(c1csc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3S2/c1-13(16-11-23-14(2)20-16)21-12-19-18(17(21)9-10-22-3)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: ANPMBJVQVHMJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-(1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)-1,3-thiazole
• Synonyms: 2-methyl-4-(1-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5714562
• LogD (pH = 7.4): 4.101302
• Log P: 4.119084
• Molar Refractivity: 99.1455 cm^3
• Polarizability: 39.33676 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.5
• LOG S: -4.69
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6