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C28H21N3O6S2 | Cheminformatics
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(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H21N3O6S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C28H21N3O6S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O

InChI : InChI=1S/C28H21N3O6S2/c32-19-8-4-7-17(13-19)23-22(24(33)18-9-10-20-21(14-18)37-12-11-36-20)25(34)26(35)31(23)27-29-30-28(39-27)38-15-16-5-2-1-3-6-16/h1-10,13-14,23,32-33H,11-12,15H2/t23-/m1/s1

InChIK : PFGDAYOTHCZSSE-HSZRJFAPSA-N

TotalMolweight : 559.622

Molweight : 559.622

MonoisotopicMass : 559.087177

CLogP : 4.3665

CLogS : -6.087

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 391.69

Relative PSA : 0.34624

PolarSurfaceArea : 175.62

Druglikeness : -5.8382

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48718

Fragments : 1

Non HAtoms : 39

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

Click to Load Molecule:
1 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
2 - (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
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Request More Details | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione


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