(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
Formula:C13H8N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C13H8N2O5S |
| Smiles | C#CCN(C(/C(/S1)=C\c(cc(cc2)[N+]([O-])=O)c2O)=O)C1=O |
| InChI | InChI=1S/C13H8N2O5S/c1-2-5-14-12(17)11(21-13(14)18)7-8-6-9(15(19)20)3-4-10(8)16/h1,3-4,6-7,16H,5H2 |
| InChIK | IAXXIOYQLHVTMU-UHFFFAOYSA-N |
| TotalMolweight | 304.282 |
| Molweight | 304.282 |
| MonoisotopicMass | 304.015393 |
| CLogP | 0.5022 |
| CLogS | -3.575 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 215.35 |
| Relative PSA | 0.4209 |
| PolarSurfaceArea | 128.73 |
| Druglikeness | -0.64792 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione | 2 - (5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
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