ethyl 2-(2λ4,1,3-benzothiadiazol-4-yloxy)acetate

• ChemBase ID: 120417
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: s1nc2c(n1)cccc2OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cccc2c1nsn2
• InChI: InChI=1S/C10H10N2O3S/c1-2-14-9(13)6-15-8-5-3-4-7-10(8)12-16-11-7/h3-5H,2,6H2,1H3
• InChIKey: SIZDQTFXNGXUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2λ^4,1,3-benzothiadiazol-4-yloxy)acetate
• IUPAC Traditional name: ethyl 2-(2λ^4,1,3-benzothiadiazol-4-yloxy)acetate
• Synonyms: ethyl 2-(benzo[c][1,2,5]thiadiazol-4-yloxy)acetate

Database IDs

• PubChem SID: 162214770
• PubChem CID: 596963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8233063
• LogD (pH = 7.4): 2.8233063
• Log P: 2.8233063
• Molar Refractivity: 62.1403 cm^3
• Polarizability: 23.210533 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true