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

• ChemBase ID: 116358
• Molecular Formular: C15H18N4S
• Molecular Mass: 286.39522
• Monoisotopic Mass: 286.1252176
• SMILES: n1c(sc2c1c(ccc2)CC)NCCCn1cncc1
• Canonical SMILES: CCc1cccc2c1nc(s2)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4S/c1-2-12-5-3-6-13-14(12)18-15(20-13)17-7-4-9-19-10-8-16-11-19/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18)
• InChIKey: TYPHLSGMMOKZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-ethyl-N-[3-(imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-ethyl-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631702
• PubChem SID: 162101783
• PubChem CID: 45496430

CALCULATED PROPERTIES

• Acid pKa: 16.089422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6575074
• LogD (pH = 7.4): 3.1266475
• Log P: 3.1953766
• Molar Refractivity: 83.2439 cm^3
• Polarizability: 32.20558 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.923

Product Information

• Purity: 95+%