4-(2-{[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
Chemical Structure Depiction of
4-(2-{[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
4-(2-{[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
Compound characteristics
| Compound ID: | 4999-3139 |
| Compound Name: | 4-(2-{[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid |
| Molecular Weight: | 447.47 |
| Molecular Formula: | C23 H17 N3 O5 S |
| Smiles: | COc1ccc(cc1)N1C(C(=C\c2cccn2c2ccc(cc2)C(O)=O)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.4566 |
| logD: | 0.5704 |
| logSw: | -3.8559 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 78.71 |
| InChI Key: | BLAPAQUJTDHBTK-UHFFFAOYSA-N |