6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116366
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: c1(nc2c(s1)cc(cc2)CC)NCCCn1cncc1
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4S/c1-2-12-4-5-13-14(10-12)20-15(18-13)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,17,18)
• InChIKey: XPLUJQFXHWKAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethyl-N-[3-(imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631710
• PubChem SID: 162101566
• PubChem CID: 45496438

CALCULATED PROPERTIES

• Acid pKa: 15.687607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6580148
• LogD (pH = 7.4): 3.126654
• Log P: 3.1953766
• Molar Refractivity: 83.2439 cm^3
• Polarizability: 32.204365 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.962

Product Information

• Purity: 95+%