3-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 618859
• Molecular Formular: C15H16N2O2S2
• Molecular Mass: 320.42974
• Monoisotopic Mass: 320.06531976
• SMILES: S1(=O)(=O)C=CC(C1)NCc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O2S2/c1-11-4-2-3-5-14(11)15-17-9-13(20-15)8-16-12-6-7-21(18,19)10-12/h2-7,9,12,16H,8,10H2,1H3
• InChIKey: PTOJFCIAUAZVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: (1,1-dioxido-2,3-dihydro-3-thienyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7914084
• LogD (pH = 7.4): 1.8879019
• Log P: 1.9572668
• Molar Refractivity: 94.9024 cm^3
• Polarizability: 34.079338 Å^3
• Polar Surface Area: 59.06 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: 0.98
• LOG S: -1.36
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4