N-ethylethanaminium--3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
Chemical Structure Depiction of
N-ethylethanaminium--3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
N-ethylethanaminium--3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1)
Compound characteristics
| Compound ID: | 4965-0062 |
| Compound Name: | N-ethylethanaminium--3-benzoyl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate (1/1) |
| Molecular Weight: | 520.65 |
| Molecular Formula: | C25 H20 N O5 S |
| Salt: | (C2H5)2NH2+ |
| Smiles: | Cc1ccc(C(CN2C(=C(c3ccccc3S2(=O)=O)[O-])C(c2ccccc2)=O)=O)c(C)c1 |
| Stereo: | ACHIRAL |
| logP: | 4.7548 |
| logD: | 4.7548 |
| logSw: | -4.4302 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 73.457 |
| InChI Key: | LXFMHLHQSMZTNZ-UHFFFAOYSA-M |