ethyl 2-[(4-chloro-2λ4,1,3-benzothiadiazol-5-yl)oxy]acetate

• ChemBase ID: 121746
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: s1nc2c(c(OCC(=O)OCC)ccc2n1)Cl
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1Cl)nsn2
• InChI: InChI=1S/C10H9ClN2O3S/c1-2-15-8(14)5-16-7-4-3-6-10(9(7)11)13-17-12-6/h3-4H,2,5H2,1H3
• InChIKey: ASCKOXMMPDSQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216099
• PubChem CID: 533807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.427351
• LogD (pH = 7.4): 3.427351
• Log P: 3.427351
• Molar Refractivity: 66.9451 cm^3
• Polarizability: 25.18836 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true