1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 238249
• Molecular Formular: C15H16N2O3S2
• Molecular Mass: 336.42914
• Monoisotopic Mass: 336.06023438
• SMILES: c1(nc2c(s1)cccc2)SCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H16N2O3S2/c18-13(17-7-5-10(6-8-17)14(19)20)9-21-15-16-11-3-1-2-4-12(11)22-15/h1-4,10H,5-9H2,(H,19,20)
• InChIKey: HTOHCEYICWDAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(1,3-benzothiazol-2-ylthio)acetyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06349751
• PubChem SID: 164294159
• PubChem CID: 2091864

CALCULATED PROPERTIES

• Acid pKa: 4.1471643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9362217
• LogD (pH = 7.4): -0.7633004
• Log P: 2.3061085
• Molar Refractivity: 85.5906 cm^3
• Polarizability: 34.44646 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%