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C28H18N3O5Cl3S2 | Cheminformatics
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(4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

Molecular Formula : C28H18N3O5Cl3S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(3-chlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C28H18N3O5Cl3S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(Cl)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O

InChI : InChI=1S/C28H18Cl3N3O5S2/c29-17-3-1-2-14(10-17)23-22(24(35)15-5-7-20-21(11-15)39-9-8-38-20)25(36)26(37)34(23)27-32-33-28(41-27)40-13-16-4-6-18(30)12-19(16)31/h1-7,10-12,23,35H,8-9,13H2/t23-/m1/s1

InChIK : PYLDXMLOKZKIHF-HSZRJFAPSA-N

TotalMolweight : 646.958

Molweight : 646.958

MonoisotopicMass : 644.975343

CLogP : 6.5302

CLogS : -8.591

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 431.6

Relative PSA : 0.28387

PolarSurfaceArea : 155.39

Druglikeness : -5.7869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.4878

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 8

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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


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