(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
Formula:C16H9N3O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C16H9N3O7S |
| Smiles | [O-][N+](c(cc1[N+]([O-])=O)cc(/C=C(\C(N2c3ccccc3)=O)/SC2=O)c1O)=O |
| InChI | InChI=1S/C16H9N3O7S/c20-14-9(6-11(18(23)24)8-12(14)19(25)26)7-13-15(21)17(16(22)27-13)10-4-2-1-3-5-10/h1-8,20H |
| InChIK | UHDOGMFMIUYZPC-UHFFFAOYSA-N |
| TotalMolweight | 387.327 |
| Molweight | 387.327 |
| MonoisotopicMass | 387.016122 |
| CLogP | 1.0486 |
| CLogS | -5.256 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 261.21 |
| Relative PSA | 0.46346 |
| PolarSurfaceArea | 174.55 |
| Druglikeness | -1.8603 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
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