4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
Compound characteristics
| Compound ID: | C355-1284 |
| Compound Name: | 4-(2-cyano-3-{[3-(isopropylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate |
| Molecular Weight: | 496.56 |
| Molecular Formula: | C23 H20 N4 O5 S2 |
| Smiles: | CC(C)S(c1nc(NC(C(=C/c2ccc(cc2)OC(c2cccc(C)c2)=O)\C#N)=O)sn1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3 |
| logD: | 1.95 |
| logSw: | -5.72 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 227.64 |
| InChI Key: | DVPPUIXADDEGIV-UHFFFAOYSA-N |