methyl 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoate
Chemical Structure Depiction of
methyl 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoate
methyl 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoate
Compound characteristics
| Compound ID: | 3684-0196 |
| Compound Name: | methyl 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoate |
| Molecular Weight: | 425.51 |
| Molecular Formula: | C22 H23 N3 O4 S |
| Smiles: | Cc1cc(ccc1n1c(C)cc(C=C2C(N(C)C(N(C)C2=O)=S)=O)c1C)C(=O)OC |
| Stereo: | ACHIRAL |
| logP: | 2.4658 |
| logD: | 2.4658 |
| logSw: | -2.7421 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 55.356 |
| InChI Key: | WBPKFJVMESQLIW-UHFFFAOYSA-N |