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C32H22N3O5FS2 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

Molecular Formula : C32H22N3O5FS2 | Mutagenic : low | Tumorigenic : high | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-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-(2-fluorophenyl)-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

MolecularFormula : C32H22N3O5FS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cccc1)c1F)N(C1=O)c2nnc(SCc3cccc4ccccc34)s2)/C1=O

InChI : InChI=1S/C32H22FN3O5S2/c33-23-11-4-3-10-22(23)27-26(28(37)19-12-13-24-25(16-19)41-15-14-40-24)29(38)30(39)36(27)31-34-35-32(43-31)42-17-20-8-5-7-18-6-1-2-9-21(18)20/h1-13,16,27,37H,14-15,17H2/t27-/m1/s1

InChIK : GNWMSTQDUWAUQN-HHHXNRCGSA-N

TotalMolweight : 611.673

Molweight : 611.673

MonoisotopicMass : 611.09849

CLogP : 6.0074

CLogS : -8.303

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 426.29

Relative PSA : 0.28741

PolarSurfaceArea : 155.39

Druglikeness : -7.1782

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.46512

Fragments : 1

Non HAtoms : 43

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 7

Small Rings : 7

Aromatic Rings : 5

Aromatic Atoms : 27

Sp3Atoms : 8

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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


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