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

• ChemBase ID: 116367
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C14H16N4OS/c1-19-11-3-4-12-13(9-11)20-14(17-12)16-5-2-7-18-8-6-15-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,17)
• InChIKey: QHOYZXWCDBWHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09031548
• PubChem SID: 162101933
• PubChem CID: 6539205

CALCULATED PROPERTIES

• Acid pKa: 15.741872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5415436
• LogD (pH = 7.4): 2.0109823
• Log P: 2.0797153
• Molar Refractivity: 80.0649 cm^3
• Polarizability: 31.111073 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.145

Product Information

• Purity: 95+%