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

• ChemBase ID: 116368
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(nc2c(s1)cc(cc2)C)NCCCn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)NCCCn1cncc1
• InChI: InChI=1S/C14H16N4S/c1-11-3-4-12-13(9-11)19-14(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: DQVAWCJGXHFZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631711
• PubChem SID: 162101546
• PubChem CID: 45496439

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.682083
• Log P: 2.750808
• Molar Refractivity: 78.6429 cm^3
• Polarizability: 30.361187 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.693064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2132642

PROPERTIES

Physical Property

• Partition Coefficient: 2.487

Product Information

• Purity: 95+%