N-(furan-2-ylmethyl)-4,7-dimethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116188
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c12c(sc(n1)NCc1occc1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCc1ccco1)OC
• InChI: InChI=1S/C14H14N2O3S/c1-17-10-5-6-11(18-2)13-12(10)16-14(20-13)15-8-9-4-3-7-19-9/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: ZFTKJYRQYACXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4,7-dimethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4,7-dimethoxy-1,3-benzothiazol-2-amine
• Synonyms: N-(2-furylmethyl)-4,7-dimethoxy-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162107032
• PubChem CID: 71300261

CALCULATED PROPERTIES

• Acid pKa: 14.609007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7381134
• LogD (pH = 7.4): 2.7398548
• Log P: 2.7398772
• Molar Refractivity: 76.7257 cm^3
• Polarizability: 30.099667 Å^3
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.029

Product Information

• Purity: 95+%