3-(3-{[1-(4-ethylphenyl)-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-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
3-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
Compound characteristics
| Compound ID: | 3288-0566 |
| Compound Name: | 3-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid |
| Molecular Weight: | 473.55 |
| Molecular Formula: | C26 H23 N3 O4 S |
| Smiles: | CCc1ccc(cc1)N1C(C(=C\c2cc(C)n(c3cccc(c3)C(O)=O)c2C)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3975 |
| logD: | -0.2345 |
| logSw: | -4.1706 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.301 |
| InChI Key: | WOAMSQSMAVGJQT-UHFFFAOYSA-N |