2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 499579
• Molecular Formular: C11H13N3OS2
• Molecular Mass: 267.37042
• Monoisotopic Mass: 267.05000405
• SMILES: c12nc(CC(=O)N3CCSCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCSCC1)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C11H13N3OS2/c15-10(13-1-4-16-5-2-13)7-9-8-14-3-6-17-11(14)12-9/h3,6,8H,1-2,4-5,7H2
• InChIKey: MRAXVHCHVKJZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 6-(2-oxo-2-thiomorpholin-4-ylethyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8048839
• LogD (pH = 7.4): 0.8182446
• Log P: 0.81841767
• Molar Refractivity: 81.4237 cm^3
• Polarizability: 26.604294 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.84
• LOG S: -0.73
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2