3-(piperazin-1-yl)-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 259619
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCNCC1
• Canonical SMILES: O=S1(=O)N=C(c2c1cccc2)N1CCNCC1
• InChI: InChI=1S/C11H13N3O2S/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14/h1-4,12H,5-8H2
• InChIKey: JPBXIPJNXUMSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-(piperazin-1-yl)-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 3-(piperazin-1-yl)-1$l^{6},2-benzothiazole-1,1-dione

Database IDs

• MDL Number: MFCD01442091
• PubChem SID: 164315529
• PubChem CID: 695718

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8094316
• LogD (pH = 7.4): -1.176619
• Log P: 0.070195474
• Molar Refractivity: 65.1982 cm^3
• Polarizability: 25.609465 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%