N'-{rel-(1R,2R,4Z,5S)-2-[4-(3,5-dimethylphenyl)-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene}-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide
Chemical Structure Depiction of
N'-{rel-(1R,2R,4Z,5S)-2-[4-(3,5-dimethylphenyl)-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene}-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide
N'-{rel-(1R,2R,4Z,5S)-2-[4-(3,5-dimethylphenyl)-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene}-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide
Compound characteristics
| Compound ID: | 8016-0659 |
| Compound Name: | N'-{rel-(1R,2R,4Z,5S)-2-[4-(3,5-dimethylphenyl)-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene}-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide |
| Molecular Weight: | 513.53 |
| Molecular Formula: | C21 H23 N9 O5 S |
| Smiles: | Cc1cc(C)cc(c1)N1C(N([C@@H]2C/C([C@H]3OC[C@@H]2O3)=N/NC(Cn2cc(nc2C)[N+]([O-])=O)=O)N=N1)=S |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.7305 |
| logD: | 1.7296 |
| logSw: | -2.4173 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.494 |
| InChI Key: | DULRDRFDFXABOY-BMEWFXEXSA-N |