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

• ChemBase ID: 116233
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: c1(nc2c(s1)cc(cc2)CC)N1CCNCC1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C13H17N3S/c1-2-10-3-4-11-12(9-10)17-13(15-11)16-7-5-14-6-8-16/h3-4,9,14H,2,5-8H2,1H3
• InChIKey: QHNURWMMESXAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008525
• PubChem SID: 162100896
• PubChem CID: 28470857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4226645
• LogD (pH = 7.4): 2.038017
• Log P: 3.3278272
• Molar Refractivity: 71.4282 cm^3
• Polarizability: 28.524723 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.3

Product Information

• Purity: 95+%