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

• ChemBase ID: 116363
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12nc(sc1c(ccc2OC)C)NCCCn1cncc1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCCCn1ccnc1)C
• InChI: InChI=1S/C15H18N4OS/c1-11-4-5-12(20-2)13-14(11)21-15(18-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
• InChIKey: UVHZSTQESLUFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631707
• PubChem SID: 162101516
• PubChem CID: 45496435

CALCULATED PROPERTIES

• Acid pKa: 16.810322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0583062
• LogD (pH = 7.4): 2.5244462
• Log P: 2.5931368
• Molar Refractivity: 85.1061 cm^3
• Polarizability: 32.880157 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.402

Product Information

• Purity: 95+%