2-[(10RS)-2,6,8-trioxo-10-(3-phenoxyphenyl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]propanoic acid
Chemical Structure Depiction of
2-[(10RS)-2,6,8-trioxo-10-(3-phenoxyphenyl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]propanoic acid
2-[(10RS)-2,6,8-trioxo-10-(3-phenoxyphenyl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]propanoic acid
Compound characteristics
| Compound ID: | D426-0994 |
| Compound Name: | 2-[(10RS)-2,6,8-trioxo-10-(3-phenoxyphenyl)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-5,9-methano[1,3]thiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]propanoic acid |
| Molecular Weight: | 548.64 |
| Molecular Formula: | C28 H24 N2 O6 S2 |
| Smiles: | [H][C@]1(C2C3CC(C4C3C(N(C(C)C(O)=O)C4=O)=O)C2SC2=C1SC(N2)=O)c1cccc(c1)Oc1ccccc1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.4287 |
| logD: | -0.6568 |
| logSw: | -4.0011 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 87.816 |
| InChI Key: | QHKJNEMSQKWBSL-ZJQNKWNOSA-N |