[10-(3-nitrophenyl)-2,6,8-trioxo-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]acetic acid
Chemical Structure Depiction of
[10-(3-nitrophenyl)-2,6,8-trioxo-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]acetic acid
[10-(3-nitrophenyl)-2,6,8-trioxo-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]acetic acid
Compound characteristics
| Compound ID: | 6194-0105 |
| Compound Name: | [10-(3-nitrophenyl)-2,6,8-trioxo-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]acetic acid |
| Molecular Weight: | 487.51 |
| Molecular Formula: | C21 H17 N3 O7 S2 |
| Smiles: | C1C2C3C(C4=C(NC(=O)S4)SC3C1C1C2C(N(CC(O)=O)C1=O)=O)c1cccc(c1)[N+]([O-])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.9477 |
| logD: | -3.3754 |
| logSw: | -2.3649 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 115.085 |
| InChI Key: | XMYNIKRSEHQKER-UHFFFAOYSA-N |