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C35H25N3O6Cl2S2 | 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-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C35H25N3O6Cl2S2 | 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-(3-phenylmethoxyphenyl)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-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

MolecularFormula : C35H25N3O6Cl2S2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)/C1=O

InChI : InChI=1S/C35H25Cl2N3O6S2/c36-24-11-9-23(26(37)17-24)19-47-35-39-38-34(48-35)40-30(21-7-4-8-25(15-21)46-18-20-5-2-1-3-6-20)29(32(42)33(40)43)31(41)22-10-12-27-28(16-22)45-14-13-44-27/h1-12,15-17,30,41H,13-14,18-19H2/t30-/m1/s1

InChIK : IVTKOYCZXOACFX-SSEXGKCCSA-N

TotalMolweight : 718.637

Molweight : 718.637

MonoisotopicMass : 717.056181

CLogP : 7.2723

CLogS : -9.196

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 499.7

Relative PSA : 0.2652

PolarSurfaceArea : 164.62

Druglikeness : -5.7869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 48

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 9

Rings Closures : 7

Small Rings : 7

Aromatic Rings : 5

Aromatic Atoms : 29

Sp3Atoms : 10

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


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