ethyl 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
Formula:C19H20NO6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
ethyl 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is a drug-like molecule.
| MolName | ethyl 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate |
| MolecularFormula | C19H20NO6BrS |
| Smiles | CCOC(C(C)N(C(/C(/S1)=C\c(cc2OC)cc(Br)c2OCC=C)=O)C1=O)=O |
| InChI | InChI=1S/C19H20BrNO6S/c1-5-7-27-16-13(20)8-12(9-14(16)25-4)10-15-17(22)21(19(24)28-15)11(3)18(23)26-6-2/h5,8-11H,1,6-7H2,2-4H3/t11-/m0/s1 |
| InChIK | MTORKLUFWWAOKQ-NSHDSACASA-N |
| TotalMolweight | 470.339 |
| Molweight | 470.339 |
| MonoisotopicMass | 469.01947 |
| CLogP | 3.3262 |
| CLogS | -4.747 |
| H Acceptors | 7 |
| TotalSurfaceArea | 315.48 |
| Relative PSA | 0.28579 |
| PolarSurfaceArea | 107.44 |
| Druglikeness | -7.7734 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - ethyl 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate | 2 - ethyl 2-[(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
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