N-[3-(1H-imidazol-1-yl)propyl]-4,7-dimethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116359
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(sc(n1)NCCCn1cncc1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCCCn1ccnc1)OC
• InChI: InChI=1S/C15H18N4O2S/c1-20-11-4-5-12(21-2)14-13(11)18-15(22-14)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
• InChIKey: BRORCRRGXAIODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4,7-dimethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4,7-dimethoxy-1,3-benzothiazol-2-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4,7-dimethoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631703
• PubChem SID: 162100978
• PubChem CID: 45496431

CALCULATED PROPERTIES

• Acid pKa: 16.977993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.387291
• LogD (pH = 7.4): 1.8533545
• Log P: 1.922044
• Molar Refractivity: 86.5281 cm^3
• Polarizability: 33.650154 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.06

Product Information

• Purity: 95+%