(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
Formula:C27H17N3O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione is not a drug-like molecule.
| MolName | (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C27H17N3O7S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cccc(/C=C(\C(N2Cc3cc4ccccc4cc3)=O)/SC2=O)c1)=O |
| InChI | InChI=1S/C27H17N3O7S/c31-26-25(38-27(32)28(26)16-18-8-9-19-5-1-2-6-20(19)12-18)14-17-4-3-7-22(13-17)37-24-11-10-21(29(33)34)15-23(24)30(35)36/h1-15H,16H2 |
| InChIK | LZRMDWOOXIXAKV-UHFFFAOYSA-N |
| TotalMolweight | 527.512 |
| Molweight | 527.512 |
| MonoisotopicMass | 527.078722 |
| CLogP | 3.9072 |
| CLogS | -8.933 |
| H Acceptors | 10 |
| TotalSurfaceArea | 372.98 |
| Relative PSA | 0.31626 |
| PolarSurfaceArea | 163.55 |
| Druglikeness | -0.72974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
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