4-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
Chemical Structure Depiction of
4-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
4-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
Compound characteristics
| Compound ID: | 5646-0737 |
| Compound Name: | 4-{2,5-dimethyl-3-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid |
| Molecular Weight: | 383.42 |
| Molecular Formula: | C19 H17 N3 O4 S |
| Smiles: | Cc1cc(\C=C2/C(NC(N(C)C2=O)=S)=O)c(C)n1c1ccc(cc1)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.0146 |
| logD: | -0.8716 |
| logSw: | -2.6515 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.95 |
| InChI Key: | MLMYFMPQZHJXTK-UHFFFAOYSA-N |