(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Molecular Formula : C22H15N2O5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |(4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
MolName : (4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C22H15N2O5ClS |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Cl)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C22H15ClN2O5S/c23-14-4-1-12(2-5-14)18-17(20(27)21(28)25(18)22-24-7-10-31-22)19(26)13-3-6-15-16(11-13)30-9-8-29-15/h1-7,10-11,18,26H,8-9H2/t18-/m1/s1 |
InChIK : RZINGSRDMVOGCV-GOSISDBHSA-N |
TotalMolweight : 454.889 |
Molweight : 454.889 |
MonoisotopicMass : 454.03902 |
CLogP : 3.6444 |
CLogS : -4.644 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 310.99 |
Relative PSA : 0.30245 |
PolarSurfaceArea : 117.2 |
Druglikeness : -6.8345 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45161 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
1 - (4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
2 - (4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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