(5Z)-3-[2-(3-amino-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-ium-2-yl)ethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C20H23N3O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-[2-(3-amino-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-ium-2-yl)ethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-3-[2-(3-amino-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-ium-2-yl)ethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C20H23N3O2FS |
| Smiles | NC1=[N+](CCN(C(/C(/S2)=C/c(cc3)ccc3F)=O)C2=O)CC2C1CCCC2 |
| InChI | InChI=1S/C20H22FN3O2S/c21-15-7-5-13(6-8-15)11-17-19(25)24(20(26)27-17)10-9-23-12-14-3-1-2-4-16(14)18(23)22/h5-8,11,14,16,22H,1-4,9-10,12H2/p+1 |
| InChIK | CSDFLXDKNUFTKI-UHFFFAOYSA-O |
| TotalMolweight | 388.486 |
| Molweight | 388.486 |
| MonoisotopicMass | 388.1495 |
| CLogP | 1.6129 |
| CLogS | -4.04 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 269.96 |
| Relative PSA | 0.21185 |
| PolarSurfaceArea | 91.71 |
| Druglikeness | -1.9755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (5Z)-3-[2-(3-amino-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-ium-2-yl)ethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-3-[2-(3-amino-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-ium-2-yl)ethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
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