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C28H19N3O5Cl2S2 | Cheminformatics
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(4E)-5-(3-chlorophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

Molecular Formula : C28H19N3O5Cl2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(3-chlorophenyl)-1-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

MolecularFormula : C28H19N3O5Cl2S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc(cc3)ccc3Cl)s2)/C1=O

InChI : InChI=1S/C28H19Cl2N3O5S2/c29-18-7-4-15(5-8-18)14-39-28-32-31-27(40-28)33-23(16-2-1-3-19(30)12-16)22(25(35)26(33)36)24(34)17-6-9-20-21(13-17)38-11-10-37-20/h1-9,12-13,23,34H,10-11,14H2/t23-/m1/s1

InChIK : BUHRNTXPCZGUPO-HSZRJFAPSA-N

TotalMolweight : 612.513

Molweight : 612.513

MonoisotopicMass : 611.014316

CLogP : 5.9242

CLogS : -7.855

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 416.18

Relative PSA : 0.29439

PolarSurfaceArea : 155.39

Druglikeness : -5.7869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 12

Electronegative Atoms : 12

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)-5-(3-chlorophenyl)-1-[5-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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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