ethyl 2-(4-chloroanilino)-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-(4-chloroanilino)-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
ethyl 2-(4-chloroanilino)-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
Compound characteristics
| Compound ID: | 4923-3268 |
| Compound Name: | ethyl 2-(4-chloroanilino)-5-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate |
| Molecular Weight: | 474.87 |
| Molecular Formula: | C21 H15 Cl N2 O7 S |
| Smiles: | CCOC(C1=C(Nc2ccc(cc2)[Cl])SC(=C\c2cc3c(cc2[N+]([O-])=O)OCO3)\C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3267 |
| logD: | 4.8969 |
| logSw: | -5.8584 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 92.313 |
| InChI Key: | JFSQXUJSCRSTRT-UHFFFAOYSA-N |