N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
Formula:C18H14N3O6FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide is a drug-like molecule.
| MolName | N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide |
| MolecularFormula | C18H14N3O6FS2 |
| Smiles | [O-][N+](c(cccc1)c1S(NCCN(C(/C(/S1)=C\c(cc2)ccc2F)=O)C1=O)(=O)=O)=O |
| InChI | InChI=1S/C18H14FN3O6S2/c19-13-7-5-12(6-8-13)11-15-17(23)21(18(24)29-15)10-9-20-30(27,28)16-4-2-1-3-14(16)22(25)26/h1-8,11,20H,9-10H2 |
| InChIK | CXGSVMWFLLYSRC-UHFFFAOYSA-N |
| TotalMolweight | 451.454 |
| Molweight | 451.454 |
| MonoisotopicMass | 451.030805 |
| CLogP | 1.5419 |
| CLogS | -4.346 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 305.1 |
| Relative PSA | 0.38538 |
| PolarSurfaceArea | 163.05 |
| Druglikeness | -2.1759 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide | 2 - N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
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