4-ethyl-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116178
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: n1c(sc2c1c(ccc2)CC)NCc1occc1
• Canonical SMILES: CCc1cccc2c1nc(s2)NCc1ccco1
• InChI: InChI=1S/C14H14N2OS/c1-2-10-5-3-7-12-13(10)16-14(18-12)15-9-11-6-4-8-17-11/h3-8H,2,9H2,1H3,(H,15,16)
• InChIKey: KXYBBFYADZSZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-ethyl-N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-ethyl-N-(2-furylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107030
• PubChem CID: 71300259

CALCULATED PROPERTIES

• Acid pKa: 13.998979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.00858
• LogD (pH = 7.4): 4.013151
• Log P: 4.01321
• Molar Refractivity: 73.4415 cm^3
• Polarizability: 28.64708 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.892

Product Information

• Purity: 95+%