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

• ChemBase ID: 116181
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: n1c(sc2c1c(ccc2C)C)NCc1occc1
• Canonical SMILES: Cc1ccc(c2c1sc(n2)NCc1ccco1)C
• InChI: InChI=1S/C14H14N2OS/c1-9-5-6-10(2)13-12(9)16-14(18-13)15-8-11-4-3-7-17-11/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: XCEJDAURDIOGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107031
• PubChem CID: 71300260

CALCULATED PROPERTIES

• Acid pKa: 14.351396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.064782
• LogD (pH = 7.4): 4.08184
• Log P: 4.0820622
• Molar Refractivity: 73.8817 cm^3
• Polarizability: 28.568113 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.713

Product Information

• Purity: 95+%