7-methyl-4-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 769475
• Molecular Formular: C15H18N2O2S2
• Molecular Mass: 322.44562
• Monoisotopic Mass: 322.08096983
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCSCC1
• InChI: InChI=1S/C15H18N2O2S2/c1-11-2-3-12-13(8-11)21-10-15(19)17(12)9-14(18)16-4-6-20-7-5-16/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: SSNAITDPEJYULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-methyl-4-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2H-1,4-benzothiazin-3-one
• Synonyms: 7-methyl-4-(2-oxo-2-thiomorpholin-4-ylethyl)-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266281
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0862075
• LogD (pH = 7.4): 1.0862075
• Log P: 1.0862075
• Molar Refractivity: 88.4858 cm^3
• Polarizability: 33.891167 Å^3
• Polar Surface Area: 40.62 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: 2.06
• LOG S: -3.31
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2