methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate
Chemical Structure Depiction of
methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate
methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate
Compound characteristics
| Compound ID: | 3684-0207 |
| Compound Name: | methyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate |
| Molecular Weight: | 425.51 |
| Molecular Formula: | C22 H23 N3 O4 S |
| Smiles: | Cc1c(cccc1n1c(C)cc(C=C2C(N(C)C(N(C)C2=O)=S)=O)c1C)C(=O)OC |
| Stereo: | ACHIRAL |
| logP: | 2.1326 |
| logD: | 2.1326 |
| logSw: | -2.8814 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 55.356 |
| InChI Key: | WBJJDPNYEDAFAP-UHFFFAOYSA-N |