4-{3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Chemical Structure Depiction of
4-{3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
4-{3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Compound characteristics
| Compound ID: | 5646-0736 |
| Compound Name: | 4-{3-[(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid |
| Molecular Weight: | 397.45 |
| Molecular Formula: | C20 H19 N3 O4 S |
| Smiles: | CCN1C(C(=C\c2cc(C)n(c3ccc(cc3)C(O)=O)c2C)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5155 |
| logD: | -0.3707 |
| logSw: | -2.8698 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.909 |
| InChI Key: | JMLUWMWJEIYPLE-UHFFFAOYSA-N |