4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 123273
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C15H17N3O3S/c19-13(5-6-14(20)21)17-7-9-18(10-8-17)15-11-3-1-2-4-12(11)22-16-15/h1-4H,5-10H2,(H,20,21)
• InChIKey: AOJCGOHMSZMZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)-4-oxobutanoic acid

Database IDs

• PubChem SID: 162217626
• PubChem CID: 29021566

CALCULATED PROPERTIES

• Acid pKa: 4.16631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26561522
• LogD (pH = 7.4): -1.4318733
• Log P: 1.4381686
• Molar Refractivity: 84.19 cm^3
• Polarizability: 32.507244 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true