4-(2-methyl-1,3-benzothiazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 530200
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: n1c(sc2c1cc(C(=O)N1CC(=O)NCC1)cc2)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C13H13N3O2S/c1-8-15-10-6-9(2-3-11(10)19-8)13(18)16-5-4-14-12(17)7-16/h2-3,6H,4-5,7H2,1H3,(H,14,17)
• InChIKey: ODUZQEPSLOPHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-benzothiazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-methyl-1,3-benzothiazole-5-carbonyl)piperazin-2-one
• Synonyms: 4-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25755098
• LogD (pH = 7.4): 0.2577183
• Log P: 0.25772074
• Molar Refractivity: 71.2757 cm^3
• Polarizability: 28.081846 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -1.52
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1