(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Molecular 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 |
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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