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

• ChemBase ID: 116180
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c12nc(sc1c(ccc2OC)C)NCc1occc1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1ccco1)C
• InChI: InChI=1S/C14H14N2O2S/c1-9-5-6-11(17-2)12-13(9)19-14(16-12)15-8-10-4-3-7-18-10/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: FEUNAXFPQPCNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107040
• PubChem CID: 71300263

CALCULATED PROPERTIES

• Acid pKa: 14.491666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4091368
• LogD (pH = 7.4): 3.4109466
• Log P: 3.4109697
• Molar Refractivity: 75.3037 cm^3
• Polarizability: 29.325348 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.371

Product Information

• Purity: 95+%