7-chloro-4-methoxy-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116258
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: c1(nc2c(s1)c(ccc2OC)Cl)N1CCNCC1
• Canonical SMILES: COc1ccc(c2c1nc(s2)N1CCNCC1)Cl
• InChI: InChI=1S/C12H14ClN3OS/c1-17-9-3-2-8(13)11-10(9)15-12(18-11)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
• InChIKey: ZNTFNQOJMZXXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 7-chloro-4-methoxy-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 7-Chloro-4-methoxy-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743171
• PubChem SID: 162101060
• PubChem CID: 42281687

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.097263396
• LogD (pH = 7.4): 1.5111651
• Log P: 2.8162107
• Molar Refractivity: 73.054 cm^3
• Polarizability: 29.328142 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.037

Product Information

• Purity: 95+%