1-(1,3-benzothiazol-2-yl)-3-methyl-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(1,3-benzothiazol-2-yl)-3-methyl-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(1,3-benzothiazol-2-yl)-3-methyl-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0035 |
| Compound Name: | 1-(1,3-benzothiazol-2-yl)-3-methyl-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 446.55 |
| Molecular Formula: | C23 H18 N4 O2 S2 |
| Smiles: | Cc1c2C(c3ccc(cc3)OCC#C)SCC(Nc2n(c2nc3ccccc3s2)n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6561 |
| logD: | 4.6522 |
| logSw: | -4.365 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.375 |
| InChI Key: | ZVILXSWJBHSICQ-OAQYLSRUSA-N |