5-(3-{[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
Chemical Structure Depiction of
5-(3-{[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
5-(3-{[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
Compound characteristics
| Compound ID: | 4299-0354 |
| Compound Name: | 5-(3-{[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid |
| Molecular Weight: | 558.4 |
| Molecular Formula: | C25 H17 Cl2 N3 O6 S |
| Smiles: | Cc1cc(/C=C2/C(NC(N(C2=O)c2cccc(c2[Cl])[Cl])=S)=O)c(C)n1c1cc(cc(c1)C(O)=O)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.6593 |
| logD: | -0.4506 |
| logSw: | -4.5523 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 99.409 |
| InChI Key: | NVFJBJBGMBUZOC-UHFFFAOYSA-N |