(5E)-5-[(4-fluorophenyl)methylidene]-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione
Formula:C17H12N3O4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(4-fluorophenyl)methylidene]-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H12N3O4FS |
| Smiles | [O-][N+](c1cccc(NCN(C(/C(/S2)=C\c(cc3)ccc3F)=O)C2=O)c1)=O |
| InChI | InChI=1S/C17H12FN3O4S/c18-12-6-4-11(5-7-12)8-15-16(22)20(17(23)26-15)10-19-13-2-1-3-14(9-13)21(24)25/h1-9,19H,10H2 |
| InChIK | WKOXCEOCLZMQOA-UHFFFAOYSA-N |
| TotalMolweight | 373.363 |
| Molweight | 373.363 |
| MonoisotopicMass | 373.053255 |
| CLogP | 2.0829 |
| CLogS | -5.382 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.76 |
| Relative PSA | 0.33871 |
| PolarSurfaceArea | 120.53 |
| Druglikeness | -2.6545 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(4-fluorophenyl)methylidene]-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(4-fluorophenyl)methylidene]-3-[(3-nitroanilino)methyl]-1,3-thiazolidine-2,4-dione
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