methyl 2-(3-{[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Chemical Structure Depiction of
methyl 2-(3-{[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
methyl 2-(3-{[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
Compound characteristics
| Compound ID: | 5609-0923 |
| Compound Name: | methyl 2-(3-{[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate |
| Molecular Weight: | 487.58 |
| Molecular Formula: | C27 H25 N3 O4 S |
| Smiles: | Cc1cc(C)cc(c1)N1C(C(=C\c2cc(C)n(c3ccccc3C(=O)OC)c2C)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.3488 |
| logD: | 4.3445 |
| logSw: | -4.4299 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 63.766 |
| InChI Key: | LWQNPZGMBYMBQB-UHFFFAOYSA-N |