N-(1,3-benzothiazol-2-yl)-2-cyano-3-{3-ethoxy-4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}prop-2-enamide
Chemical Structure Depiction of
N-(1,3-benzothiazol-2-yl)-2-cyano-3-{3-ethoxy-4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}prop-2-enamide
N-(1,3-benzothiazol-2-yl)-2-cyano-3-{3-ethoxy-4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}prop-2-enamide
Compound characteristics
| Compound ID: | C679-0535 |
| Compound Name: | N-(1,3-benzothiazol-2-yl)-2-cyano-3-{3-ethoxy-4-[(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl}prop-2-enamide |
| Molecular Weight: | 544.61 |
| Molecular Formula: | C26 H20 N6 O4 S2 |
| Smiles: | CCOc1cc(\C=C(/C#N)C(Nc2nc3ccccc3s2)=O)ccc1OCC1=CC(N2C(=N1)SC(C)=N2)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3667 |
| logD: | 4.3316 |
| logSw: | -4.3582 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 102.149 |
| InChI Key: | XWSTULABYHXQCE-UHFFFAOYSA-N |