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C28H20N3O5FS2 | 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-(2-fluorophenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H20N3O5FS2 | 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-(2-fluorophenyl)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-(2-fluorophenyl)pyrrolidine-2,3-dione

MolecularFormula : C28H20N3O5FS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O

InChI : InChI=1S/C28H20FN3O5S2/c29-19-9-5-4-8-18(19)23-22(24(33)17-10-11-20-21(14-17)37-13-12-36-20)25(34)26(35)32(23)27-30-31-28(39-27)38-15-16-6-2-1-3-7-16/h1-11,14,23,33H,12-13,15H2/t23-/m1/s1

InChIK : NKIMSCYZXSSDFA-HSZRJFAPSA-N

TotalMolweight : 561.613

Molweight : 561.613

MonoisotopicMass : 561.08284

CLogP : 4.813

CLogS : -6.697

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 391.69

Relative PSA : 0.3128

PolarSurfaceArea : 155.39

Druglikeness : -7.1782

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 : 8

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-(2-fluorophenyl)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-(2-fluorophenyl)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-(2-fluorophenyl)pyrrolidine-2,3-dione


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