4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid
Chemical Structure Depiction of
4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid
4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid
Compound characteristics
| Compound ID: | 3684-0225 |
| Compound Name: | 4-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid |
| Molecular Weight: | 411.48 |
| Molecular Formula: | C21 H21 N3 O4 S |
| Smiles: | Cc1cc(ccc1n1c(C)cc(C=C2C(N(C)C(N(C)C2=O)=S)=O)c1C)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.3184 |
| logD: | -0.076 |
| logSw: | -2.6206 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.59 |
| InChI Key: | UDOZZFJPASXCKO-UHFFFAOYSA-N |