methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
Formula:C18H20NO6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is a drug-like molecule.
| MolName | methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate |
| MolecularFormula | C18H20NO6BrS |
| Smiles | CC(C)Oc(c(OC)cc(/C=C(\C(N1[C@H](C)C(OC)=O)=O)/SC1=O)c1)c1Br |
| InChI | InChI=1S/C18H20BrNO6S/c1-9(2)26-15-12(19)6-11(7-13(15)24-4)8-14-16(21)20(18(23)27-14)10(3)17(22)25-5/h6-10H,1-5H3/b14-8+/t10-/m1/s1 |
| InChIK | JGXLAFDBANVXKG-WWNSAXIVSA-N |
| TotalMolweight | 458.328 |
| Molweight | 458.328 |
| MonoisotopicMass | 457.01947 |
| CLogP | 3.0103 |
| CLogS | -4.616 |
| H Acceptors | 7 |
| TotalSurfaceArea | 300.44 |
| Relative PSA | 0.30009 |
| PolarSurfaceArea | 107.44 |
| Druglikeness | -2.2762 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate | 2 - methyl (2R)-2-[(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
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