3-{10-[5-(4-methylphenyl)furan-2-yl]-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}propanoic acid
Chemical Structure Depiction of
3-{10-[5-(4-methylphenyl)furan-2-yl]-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}propanoic acid
3-{10-[5-(4-methylphenyl)furan-2-yl]-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}propanoic acid
Compound characteristics
| Compound ID: | D008-0035 |
| Compound Name: | 3-{10-[5-(4-methylphenyl)furan-2-yl]-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}propanoic acid |
| Molecular Weight: | 536.63 |
| Molecular Formula: | C27 H24 N2 O6 S2 |
| Smiles: | Cc1ccc(cc1)c1ccc(C2C3C4CC(C5C4C(N(CCC(O)=O)C5=O)=O)C3SC3=C2SC(N3)=O)o1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.1152 |
| logD: | 0.5826 |
| logSw: | -3.4776 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 90.081 |
| InChI Key: | TXDZFIAFLUWLRK-UHFFFAOYSA-N |