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

• ChemBase ID: 116182
• Molecular Formular: C13H12N2OS2
• Molecular Mass: 276.37718
• Monoisotopic Mass: 276.03910501
• SMILES: n1c(sc2c1c(SC)ccc2)NCc1occc1
• Canonical SMILES: CSc1cccc2c1nc(s2)NCc1ccco1
• InChI: InChI=1S/C13H12N2OS2/c1-17-10-5-2-6-11-12(10)15-13(18-11)14-8-9-4-3-7-16-9/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: CIWKTEJZACPGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107064
• PubChem CID: 71300268

CALCULATED PROPERTIES

• Acid pKa: 13.796609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.682501
• LogD (pH = 7.4): 3.683425
• Log P: 3.6834369
• Molar Refractivity: 76.5582 cm^3
• Polarizability: 29.934723 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.711

Product Information

• Purity: 95+%