4-{2-cyano-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}-2-methoxyphenyl 2-nitro-1-benzenesulfonate
Chemical Structure Depiction of
4-{2-cyano-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}-2-methoxyphenyl 2-nitro-1-benzenesulfonate
4-{2-cyano-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}-2-methoxyphenyl 2-nitro-1-benzenesulfonate
Compound characteristics
| Compound ID: | 3537-5302 |
| Compound Name: | 4-{2-cyano-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}-2-methoxyphenyl 2-nitro-1-benzenesulfonate |
| Molecular Weight: | 515.52 |
| Molecular Formula: | C21 H17 N5 O7 S2 |
| Smiles: | CCc1nnc(NC(C(=C/c2ccc(c(c2)OC)OS(c2ccccc2[N+]([O-])=O)(=O)=O)\C#N)=O)s1 |
| Stereo: | ACHIRAL |
| logP: | 3.39 |
| logD: | 1.46 |
| logSw: | -4.42 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 302.5 |
| InChI Key: | WHCYZHGIPUBSON-UHFFFAOYSA-N |