4-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116259
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: c1(nc2c(s1)cccc2SC)N1CCNCC1
• Canonical SMILES: CSc1cccc2c1nc(s2)N1CCNCC1
• InChI: InChI=1S/C12H15N3S2/c1-16-9-3-2-4-10-11(9)14-12(17-10)15-7-5-13-6-8-15/h2-4,13H,5-8H2,1H3
• InChIKey: GJCBVNFFVGDNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-(methylthio)-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11986738
• PubChem SID: 162100967
• PubChem CID: 33678275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09190626
• LogD (pH = 7.4): 1.7059857
• Log P: 2.9980545
• Molar Refractivity: 74.5449 cm^3
• Polarizability: 29.808523 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.08

Product Information

• Purity: 95+%