4-[(2-bromo-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-bromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
4-[(2-bromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
Compound characteristics
| Compound ID: | 2817-0101 |
| Compound Name: | 4-[(2-bromo-4-{[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid |
| Molecular Weight: | 581.44 |
| Molecular Formula: | C27 H21 Br N2 O6 S |
| Smiles: | CCOc1ccc(cc1)N1C(C(=C\c2ccc(c(c2)[Br])OCc2ccc(cc2)C(O)=O)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.951 |
| logD: | 1.9795 |
| logSw: | -4.596 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 83.074 |
| InChI Key: | IEPTXARKMWNQQL-UHFFFAOYSA-N |