3-({4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 432071
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: c1(c2sc(nc2)c2c(C)cccc2)nnn(c1)CC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)c1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H18N4O2S2/c1-12-4-2-3-5-14(12)17-18-8-16(24-17)15-10-21(20-19-15)9-13-6-7-25(22,23)11-13/h2-5,8,10,13H,6-7,9,11H2,1H3
• InChIKey: XUIDHVFJDOCPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1,2,3-triazol-1-yl}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1445792
• LogD (pH = 7.4): 2.1446278
• Log P: 2.1446283
• Molar Refractivity: 119.1661 cm^3
• Polarizability: 39.70444 Å^3
• Polar Surface Area: 77.74 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: 1.88
• LOG S: -3.54
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4