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C35H27N3O6S2 | 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-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C35H27N3O6S2 | 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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C35H27N3O6S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O

InChI : InChI=1S/C35H27N3O6S2/c39-31(25-14-15-27-28(19-25)43-17-16-42-27)29-30(24-12-7-13-26(18-24)44-20-22-8-3-1-4-9-22)38(33(41)32(29)40)34-36-37-35(46-34)45-21-23-10-5-2-6-11-23/h1-15,18-19,30,39H,16-17,20-21H2/t30-/m1/s1

InChIK : OFLMJCYBXKLZRE-SSEXGKCCSA-N

TotalMolweight : 649.746

Molweight : 649.746

MonoisotopicMass : 649.134127

CLogP : 6.0603

CLogS : -7.724

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 468.86

Relative PSA : 0.28264

PolarSurfaceArea : 164.62

Druglikeness : -5.8382

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.43478

Fragments : 1

Non HAtoms : 46

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 1

Rotatable Bond : 9

Rings Closures : 7

Small Rings : 7

Aromatic Rings : 5

Aromatic Atoms : 29

Sp3Atoms : 10

Symmetricatoms : 4

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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyrrolidine-2,3-dione


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