4-bromo-2-{2-cyano-3-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}phenyl 4-methyl-1-benzenesulfonate
Chemical Structure Depiction of
4-bromo-2-{2-cyano-3-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}phenyl 4-methyl-1-benzenesulfonate
4-bromo-2-{2-cyano-3-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}phenyl 4-methyl-1-benzenesulfonate
Compound characteristics
| Compound ID: | 3797-0917 |
| Compound Name: | 4-bromo-2-{2-cyano-3-[(5-isopropyl-1,3,4-thiadiazol-2-yl)amino]-3-oxo-1-propenyl}phenyl 4-methyl-1-benzenesulfonate |
| Molecular Weight: | 547.45 |
| Molecular Formula: | C22 H19 Br N4 O4 S2 |
| Smiles: | CC(C)c1nnc(NC(C(=C/c2cc(ccc2OS(c2ccc(C)cc2)(=O)=O)[Br])\C#N)=O)s1 |
| Stereo: | ACHIRAL |
| logP: | 5.59 |
| logD: | 3.97 |
| logSw: | -6.43 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 209.6 |
| InChI Key: | ALRGKEOGMQPUNQ-UHFFFAOYSA-N |