(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Formula:C23H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H21N3O5S |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H21N3O5S/c27-21(15-4-5-16-17(13-15)31-11-10-30-16)19-20(18-3-1-12-32-18)26(23(29)22(19)28)8-2-7-25-9-6-24-14-25/h1,3-6,9,12-14,20,27H,2,7-8,10-11H2/t20-/m0/s1 |
| InChIK | NWAYOYGXAIJLHG-FQEVSTJZSA-N |
| TotalMolweight | 451.502 |
| Molweight | 451.502 |
| MonoisotopicMass | 451.120192 |
| CLogP | 1.8766 |
| CLogS | -2.025 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 326.05 |
| Relative PSA | 0.30955 |
| PolarSurfaceArea | 122.13 |
| Druglikeness | -3.5561 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
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