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

• ChemBase ID: 116177
• Molecular Formular: C12H9FN2OS
• Molecular Mass: 248.2760632
• Monoisotopic Mass: 248.04196214
• SMILES: n1c(sc2c1c(F)ccc2)NCc1occc1
• Canonical SMILES: Fc1cccc2c1nc(s2)NCc1ccco1
• InChI: InChI=1S/C12H9FN2OS/c13-9-4-1-5-10-11(9)15-12(17-10)14-7-8-3-2-6-16-8/h1-6H,7H2,(H,14,15)
• InChIKey: ICOSRMKHEPCNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107073
• PubChem CID: 71300271

CALCULATED PROPERTIES

• Acid pKa: 13.92428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1977882
• LogD (pH = 7.4): 3.1979198
• Log P: 3.1979215
• Molar Refractivity: 64.0157 cm^3
• Polarizability: 24.725405 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.272

Product Information

• Purity: 95+%