6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase ID: 406141
• Molecular Formular: C12H17ClN4O2S2
• Molecular Mass: 348.87198
• Monoisotopic Mass: 348.04814548
• SMILES: c1(n2c(nc1Cl)scc2)S(=O)(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C12H17ClN4O2S2/c1-2-16-4-3-9(8-16)7-14-21(18,19)11-10(13)15-12-17(11)5-6-20-12/h5-6,9,14H,2-4,7-8H2,1H3
• InChIKey: IDONFGOBPQUVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC Traditional name: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• Synonyms: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7981052
• LogD (pH = 7.4): -0.051620845
• Log P: 0.47559354
• Molar Refractivity: 96.0043 cm^3
• Polarizability: 33.06322 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.11
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4