2-bromo-4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl methanesulfonate
Chemical Structure Depiction of
2-bromo-4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl methanesulfonate
2-bromo-4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl methanesulfonate
Compound characteristics
| Compound ID: | C354-1482 |
| Compound Name: | 2-bromo-4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl methanesulfonate |
| Molecular Weight: | 547.47 |
| Molecular Formula: | C18 H19 Br N4 O5 S3 |
| Smiles: | CC(C)CSc1nc(NC(C(=C/c2cc(c(c(c2)[Br])OS(C)(=O)=O)OC)\C#N)=O)sn1 |
| Stereo: | ACHIRAL |
| logP: | 4.48 |
| logD: | 3.81 |
| logSw: | -5.05 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 254.39 |
| InChI Key: | WCYQPQHRPXVMML-UHFFFAOYSA-N |