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C28H20N2O6S | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

Molecular Formula : C28H20N2O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is not a drug-like molecule.

MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C28H20N2O6S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(Oc2ccccc2)ccc1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C28H20N2O6S/c31-25(18-9-10-21-22(16-18)35-13-12-34-21)23-24(30(27(33)26(23)32)28-29-11-14-37-28)17-5-4-8-20(15-17)36-19-6-2-1-3-7-19/h1-11,14-16,24,31H,12-13H2/t24-/m1/s1

InChIK : HHQFDDHVZLWVMV-XMMPIXPASA-N

TotalMolweight : 512.541

Molweight : 512.541

MonoisotopicMass : 512.104208

CLogP : 4.434

CLogS : -6.205

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 365.33

Relative PSA : 0.28484

PolarSurfaceArea : 126.43

Druglikeness : -6.8944

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.45946

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenoxyphenyl)-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-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
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