4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase ID: 587312
• Molecular Formular: C13H15N3O4S2
• Molecular Mass: 341.4059
• Monoisotopic Mass: 341.05039798
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C13H15N3O4S2/c1-8-15-10-3-2-9(6-12(10)21-8)22(19,20)16-5-4-14-11(7-16)13(17)18/h2-3,6,11,14H,4-5,7H2,1H3,(H,17,18)
• InChIKey: NKXQZTXMVBVQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8388281
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.004696
• LogD (pH = 7.4): -2.3243155
• Log P: -2.0019321
• Molar Refractivity: 80.106 cm^3
• Polarizability: 33.26399 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.18
• LOG S: -4.77
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2