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

• ChemBase ID: 116370
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NCCCn1cncc1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C15H18N4OS/c1-2-20-12-4-5-13-14(10-12)21-15(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: RNAVPEOLFDLLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631713
• PubChem SID: 162101517
• PubChem CID: 45496441

CALCULATED PROPERTIES

• Acid pKa: 15.740442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8984047
• LogD (pH = 7.4): 2.367791
• Log P: 2.4365232
• Molar Refractivity: 84.8135 cm^3
• Polarizability: 32.95207 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.486

Product Information

• Purity: 95+%