4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 687299
• Molecular Formular: C14H16N2O4S2
• Molecular Mass: 340.41784
• Monoisotopic Mass: 340.055149
• SMILES: S1(=O)(=O)N(Cc2sc(nc2)c2c(OC)cccc2)CCOC1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H16N2O4S2/c1-19-13-5-3-2-4-12(13)14-15-8-11(21-14)9-16-6-7-20-10-22(16,17)18/h2-5,8H,6-7,9-10H2,1H3
• InChIKey: MGZKNDYDZGQQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042553
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1851653
• LogD (pH = 7.4): 1.1852852
• Log P: 1.1852866
• Molar Refractivity: 93.4724 cm^3
• Polarizability: 33.60903 Å^3
• Polar Surface Area: 68.73 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: 1.53
• LOG S: -2.77
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 4