4-[(2,6-dibromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
Chemical Structure Depiction of
4-[(2,6-dibromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
4-[(2,6-dibromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
Compound characteristics
| Compound ID: | 2817-0707 |
| Compound Name: | 4-[(2,6-dibromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid |
| Molecular Weight: | 660.34 |
| Molecular Formula: | C27 H20 Br2 N2 O6 S |
| Smiles: | CCOc1ccc(cc1)N1C(C(=C\c2cc(c(c(c2)[Br])OCc2ccc(cc2)C(O)=O)[Br])\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.8182 |
| logD: | 2.8467 |
| logSw: | -5.3728 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 83.161 |
| InChI Key: | LWSIVCKEMLPVTA-UHFFFAOYSA-N |