2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 534515
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H11N3OS/c18-13(12-9-16-5-6-19-14(16)15-12)17-7-10-3-1-2-4-11(10)8-17/h1-6,9H,7-8H2
• InChIKey: PRBWPYUZSVJXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,3-dihydroisoindole
• Synonyms: 2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9527625
• LogD (pH = 7.4): 1.9527935
• Log P: 1.952794
• Molar Refractivity: 85.1794 cm^3
• Polarizability: 27.371622 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.3
• LOG S: -3.13
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1