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

• ChemBase ID: 116361
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: n1c(sc2c1c(ccc2)C)NCCCn1cncc1
• Canonical SMILES: Cc1cccc2c1nc(s2)NCCCn1cncc1
• InChI: InChI=1S/C14H16N4S/c1-11-4-2-5-12-13(11)17-14(19-12)16-6-3-8-18-9-7-15-10-18/h2,4-5,7,9-10H,3,6,8H2,1H3,(H,16,17)
• InChIKey: RVWKAYAQXDKUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631705
• PubChem SID: 162101515
• PubChem CID: 45496433

CALCULATED PROPERTIES

• Acid pKa: 16.124218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.212391
• LogD (pH = 7.4): 2.682072
• Log P: 2.750808
• Molar Refractivity: 78.6429 cm^3
• Polarizability: 30.36234 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.448

Product Information

• Purity: 95+%