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C28H18N3O5Cl2IS2 | Cheminformatics
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(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H18N3O5Cl2IS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C28H18N3O5Cl2IS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O

InChI : InChI=1S/C28H18Cl2IN3O5S2/c29-17-5-1-16(19(30)12-17)13-40-28-33-32-27(41-28)34-23(14-2-6-18(31)7-3-14)22(25(36)26(34)37)24(35)15-4-8-20-21(11-15)39-10-9-38-20/h1-8,11-12,23,35H,9-10,13H2/t23-/m1/s1

InChIK : BCMJVLFHLITLAC-HSZRJFAPSA-N

TotalMolweight : 738.405

Molweight : 738.405

MonoisotopicMass : 736.910964

CLogP : 6.3613

CLogS : -8.871

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 442.46

Relative PSA : 0.27691

PolarSurfaceArea : 155.39

Druglikeness : -5.3717

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

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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


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