N-(furan-2-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 115971
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCc1occc1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1ccco1
• InChI: InChI=1S/C13H12N2O2S/c1-16-9-4-5-11-12(7-9)18-13(15-11)14-8-10-3-2-6-17-10/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: BRGAQNKJVBYFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-6-methoxy-1,3-benzothiazol-2-amine
• Synonyms: N-(2-furylmethyl)-6-methoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD18447399
• PubChem SID: 162101633
• PubChem CID: 52903644

CALCULATED PROPERTIES

• Acid pKa: 13.769272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8926406
• LogD (pH = 7.4): 2.897486
• Log P: 2.8975484
• Molar Refractivity: 70.2625 cm^3
• Polarizability: 27.556913 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.114

Product Information

• Purity: 95%