4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 859747
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: N1(CC(=O)N2C(c3nccs3)CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H19N3O2S2/c22-16(20-9-4-3-6-14(20)18-19-8-10-24-18)11-21-13-5-1-2-7-15(13)25-12-17(21)23/h1-2,5,7-8,10,14H,3-4,6,9,11-12H2
• InChIKey: DLSSNGBAZJJCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2H-1,4-benzothiazin-3-one
• Synonyms: 4-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177954
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7302171
• LogD (pH = 7.4): 1.73038
• Log P: 1.7303821
• Molar Refractivity: 99.1198 cm^3
• Polarizability: 38.294674 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.39
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3