2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
Formula:C22H21N3O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide is a drug-like molecule.
| MolName | 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide |
| MolecularFormula | C22H21N3O6S |
| Smiles | Oc(ccc(/C=C(\C(N1CC(Nc(cc2)ccc2N2CCOCC2)=O)=O)/SC1=O)c1)c1O |
| InChI | InChI=1S/C22H21N3O6S/c26-17-6-1-14(11-18(17)27)12-19-21(29)25(22(30)32-19)13-20(28)23-15-2-4-16(5-3-15)24-7-9-31-10-8-24/h1-6,11-12,26-27H,7-10,13H2,(H,23,28) |
| InChIK | HLMUAIBQVBXKOE-UHFFFAOYSA-N |
| TotalMolweight | 455.49 |
| Molweight | 455.49 |
| MonoisotopicMass | 455.115107 |
| CLogP | 1.5123 |
| CLogS | -3.572 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 325.03 |
| Relative PSA | 0.34265 |
| PolarSurfaceArea | 144.71 |
| Druglikeness | 4.5744 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide | 2 - 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
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