5-chloro-4-methyl-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116251
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: c1(nc2c(s1)ccc(c2C)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1C)nc(s2)N1CCNCC1
• InChI: InChI=1S/C12H14ClN3S/c1-8-9(13)2-3-10-11(8)15-12(17-10)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
• InChIKey: YNNTVTOIQQQNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methyl-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-4-methyl-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 5-Chloro-4-methyl-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743168
• PubChem SID: 162101543
• PubChem CID: 42281684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57477736
• LogD (pH = 7.4): 2.184469
• Log P: 3.4873033
• Molar Refractivity: 71.632 cm^3
• Polarizability: 28.539522 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.379

Product Information

• Purity: 95+%