1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase ID: 865952
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c12nc(cn1CCS2)Cn1c(c2cc3c(c(c2)OC)OCO3)ncc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1Cc1nc2n(c1)CCS2
• InChI: InChI=1S/C17H16N4O3S/c1-22-13-6-11(7-14-15(13)24-10-23-14)16-18-2-3-20(16)8-12-9-21-4-5-25-17(21)19-12/h2-3,6-7,9H,4-5,8,10H2,1H3
• InChIKey: IQIXGQLHIXNDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazole
• Synonyms: 6-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7706094
• LogD (pH = 7.4): 2.3430831
• Log P: 2.3611922
• Molar Refractivity: 103.6495 cm^3
• Polarizability: 36.522312 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.81
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4