N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethoxy)benzamide
Formula:C20H14N3O6F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethoxy)benzamide is a drug-like molecule.
| MolName | N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethoxy)benzamide |
| MolecularFormula | C20H14N3O6F3S |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2CCNC(c(cc3)ccc3OC(F)(F)F)=O)=O)\SC2=O)cc1)=O |
| InChI | InChI=1S/C20H14F3N3O6S/c21-20(22,23)32-15-7-3-13(4-8-15)17(27)24-9-10-25-18(28)16(33-19(25)29)11-12-1-5-14(6-2-12)26(30)31/h1-8,11H,9-10H2,(H,24,27) |
| InChIK | CZHYJJRXCRXWCP-UHFFFAOYSA-N |
| TotalMolweight | 481.406 |
| Molweight | 481.406 |
| MonoisotopicMass | 481.055541 |
| CLogP | 2.8535 |
| CLogS | -5.507 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.38 |
| Relative PSA | 0.34223 |
| PolarSurfaceArea | 146.83 |
| Druglikeness | -7.3617 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethoxy)benzamide | 2 - N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethoxy)benzamide
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