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

• ChemBase ID: 643893
• Molecular Formular: C16H17N3S2
• Molecular Mass: 315.45628
• Monoisotopic Mass: 315.08638956
• SMILES: c1(n(ccn1)CCc1c(ncs1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCc1scnc1C
• InChI: InChI=1S/C16H17N3S2/c1-12-15(21-11-18-12)7-9-19-10-8-17-16(19)13-3-5-14(20-2)6-4-13/h3-6,8,10-11H,7,9H2,1-2H3
• InChIKey: SZLLRISORIBAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0656695
• LogD (pH = 7.4): 3.6453485
• Log P: 3.667176
• Molar Refractivity: 100.832 cm^3
• Polarizability: 34.937714 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -4.25
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5