(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
Formula:C17H17N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H17N3O6S |
| Smiles | [O-][N+](c1cccc(/C=C(/C(N2CC(N3CCCCC3)=O)=O)\SC2=O)c1O)=O |
| InChI | InChI=1S/C17H17N3O6S/c21-14(18-7-2-1-3-8-18)10-19-16(23)13(27-17(19)24)9-11-5-4-6-12(15(11)22)20(25)26/h4-6,9,22H,1-3,7-8,10H2 |
| InChIK | IBKHOQYEWYREEU-UHFFFAOYSA-N |
| TotalMolweight | 391.403 |
| Molweight | 391.403 |
| MonoisotopicMass | 391.083807 |
| CLogP | 0.9582 |
| CLogS | -3.312 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 274.89 |
| Relative PSA | 0.39008 |
| PolarSurfaceArea | 149.04 |
| Druglikeness | -1.9203 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione | 2 - (5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
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