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C20H14N2O5S2 | Cheminformatics

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

Molecular Formula : C20H14N2O5S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

MolecularFormula : C20H14N2O5S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccs1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C20H14N2O5S2/c23-17(11-3-4-12-13(10-11)27-7-6-26-12)15-16(14-2-1-8-28-14)22(19(25)18(15)24)20-21-5-9-29-20/h1-5,8-10,16,23H,6-7H2/b17-15+/t16-/m0/s1

InChIK : RYWYYFJHPBCWML-UYTDBDHRSA-N

TotalMolweight : 426.472

Molweight : 426.472

MonoisotopicMass : 426.034413

CLogP : 2.905

CLogS : -3.918

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 291.51

Relative PSA : 0.39251

PolarSurfaceArea : 145.44

Druglikeness : -5.5834

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44828

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 6

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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