(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C19H18N2O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C19H18N2O7S |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cccs1)N(CCOCCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C19H18N2O7S/c22-8-10-28-9-7-20-16(14-2-1-11-29-14)15(18(24)19(20)25)17(23)12-3-5-13(6-4-12)21(26)27/h1-6,11,16,22-23H,7-10H2/t16-/m0/s1 |
| InChIK | XTGCYMYKDHMXTG-INIZCTEOSA-N |
| TotalMolweight | 418.425 |
| Molweight | 418.425 |
| MonoisotopicMass | 418.083473 |
| CLogP | 0.2712 |
| CLogS | -2.332 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 298.09 |
| Relative PSA | 0.39119 |
| PolarSurfaceArea | 161.13 |
| Druglikeness | -6.0728 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
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