N-{[5-({2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[5-({2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | K400-05077 |
| Compound Name: | N-{[5-({2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 559.62 |
| Molecular Formula: | C26 H21 N7 O4 S2 |
| Smiles: | Cc1c(cccc1[N+]([O-])=O)C(NCc1nnc(n1c1ccccc1)SCC(Nc1nc2ccccc2s1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.7806 |
| logD: | 4.78 |
| logSw: | -4.642 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 116.365 |
| InChI Key: | WNFRAWQWXKXYIG-UHFFFAOYSA-N |