(5Z)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:C17H9N2O5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H9N2O5F3S |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1Oc1cccc(/C=C(/C(N2)=O)\SC2=O)c1)=O |
| InChI | InChI=1S/C17H9F3N2O5S/c18-17(19,20)10-4-5-13(12(8-10)22(25)26)27-11-3-1-2-9(6-11)7-14-15(23)21-16(24)28-14/h1-8H,(H,21,23,24) |
| InChIK | BILDSJONPOTAMI-UHFFFAOYSA-N |
| TotalMolweight | 410.327 |
| Molweight | 410.327 |
| MonoisotopicMass | 410.018427 |
| CLogP | 2.8117 |
| CLogS | -6.684 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 271.81 |
| Relative PSA | 0.35116 |
| PolarSurfaceArea | 126.52 |
| Druglikeness | -9.2793 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
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