4-[(2,6-dichloro-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-dichloro-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
4-[(2,6-dichloro-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
Compound characteristics
| Compound ID: | 2897-0370 |
| Compound Name: | 4-[(2,6-dichloro-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid |
| Molecular Weight: | 571.44 |
| Molecular Formula: | C27 H20 Cl2 N2 O6 S |
| Smiles: | CCOc1ccc(cc1)N1C(C(=C\c2cc(c(c(c2)[Cl])OCc2ccc(cc2)C(O)=O)[Cl])\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 6.1485 |
| logD: | 3.177 |
| logSw: | -5.8146 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 83.161 |
| InChI Key: | IFNFFDUHTJRVGS-UHFFFAOYSA-N |