6-ethoxy-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116235
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc2c(s1)cc(cc2)OCC)N1CCNCC1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C13H17N3OS/c1-2-17-10-3-4-11-12(9-10)18-13(15-11)16-7-5-14-6-8-16/h3-4,9,14H,2,5-8H2,1H3
• InChIKey: KCTUDQILLFDCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-ethoxy-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-ethoxy-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD10008533
• PubChem SID: 162100897
• PubChem CID: 28470888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33712283
• LogD (pH = 7.4): 1.2776555
• Log P: 2.568974
• Molar Refractivity: 72.9978 cm^3
• Polarizability: 29.264297 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.82

Product Information

• Purity: 95+%