3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Chemical Structure Depiction of
3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Compound characteristics
| Compound ID: | 3679-2317 |
| Compound Name: | 3-{3-[(1,3-dimethyl-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: | Cc1cc(C=C2C(N(C)C(N(C)C2=O)=S)=O)c(C)n1c1cccc(c1)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.8127 |
| logD: | -2.8193 |
| logSw: | -2.2141 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.891 |
| InChI Key: | AVYRDPYOLJTXHT-UHFFFAOYSA-N |