1-(1,3-benzothiazol-2-yl)piperazin-2-one

• ChemBase ID: 808147
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: C1(=O)CNCCN1c1sc2c(n1)cccc2
• Canonical SMILES: O=C1CNCCN1c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11N3OS/c15-10-7-12-5-6-14(10)11-13-8-3-1-2-4-9(8)16-11/h1-4,12H,5-7H2
• InChIKey: MEKQCUVORBQVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)piperazin-2-one
• Synonyms: 1-BENZOTHIAZOL-2-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.28924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19353107
• LogD (pH = 7.4): 1.1844639
• Log P: 1.2364239
• Molar Refractivity: 60.7462 cm^3
• Polarizability: 24.992289 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%