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

• ChemBase ID: 116183
• Molecular Formular: C13H12N2O3S2
• Molecular Mass: 308.37598
• Monoisotopic Mass: 308.02893425
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)NCc1occc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)sc(n2)NCc1ccco1
• InChI: InChI=1S/C13H12N2O3S2/c1-20(16,17)10-4-5-11-12(7-10)19-13(15-11)14-8-9-3-2-6-18-9/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: LTUUEDPVXRVDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18447398
• PubChem SID: 162100880
• PubChem CID: 71299805

CALCULATED PROPERTIES

• Acid pKa: 13.585361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8948894
• LogD (pH = 7.4): 1.8955199
• Log P: 1.8955282
• Molar Refractivity: 77.8029 cm^3
• Polarizability: 31.064562 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.356

Product Information

• Purity: 95+%