6-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 566064
• Molecular Formular: C13H12N6OS2
• Molecular Mass: 332.40398
• Monoisotopic Mass: 332.05140103
• SMILES: n12c(sc(n2)Cc2nc3n(c2)ccs3)nnc1C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1nc(s2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H12N6OS2/c1-2-9(20-4-1)11-15-16-13-19(11)17-10(22-13)6-8-7-18-3-5-21-12(18)14-8/h3,5,7,9H,1-2,4,6H2
• InChIKey: NFEICTZQLMRQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5337248
• LogD (pH = 7.4): 1.5519646
• Log P: 1.5522022
• Molar Refractivity: 116.2507 cm^3
• Polarizability: 30.725443 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -3.16
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 3