1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)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-(methylsulfanyl)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-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0022 |
| Compound Name: | 1-(1,3-benzothiazol-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 438.59 |
| Molecular Formula: | C21 H18 N4 O S3 |
| Smiles: | Cc1c2C(c3ccc(cc3)SC)SCC(Nc2n(c2nc3ccccc3s2)n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.2961 |
| logD: | 5.2921 |
| logSw: | -5.3157 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 48.958 |
| InChI Key: | XDUHLVMNUKQJJQ-LJQANCHMSA-N |