(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
Molecular Formula : C22H16N2O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.
MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C22H16N2O6S |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nccs2)/C1=O |
InChI : InChI=1S/C22H16N2O6S/c25-14-3-1-2-12(10-14)18-17(20(27)21(28)24(18)22-23-6-9-31-22)19(26)13-4-5-15-16(11-13)30-8-7-29-15/h1-6,9-11,18,25-26H,7-8H2/t18-/m1/s1 |
InChIK : QBSOFNUBUUXNJO-GOSISDBHSA-N |
TotalMolweight : 436.443 |
Molweight : 436.443 |
MonoisotopicMass : 436.072908 |
CLogP : 2.6927 |
CLogS : -3.612 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 301.92 |
Relative PSA : 0.35493 |
PolarSurfaceArea : 137.43 |
Druglikeness : -6.8944 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41935 |
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 : 7 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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