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C35H26N3O6ClS2 | Cheminformatics

(4E)-1-[5-[(2-chlorophenyl)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 : C35H26N3O6ClS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-[5-[(2-chlorophenyl)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-chlorophenyl)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 : C35H26N3O6ClS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(cccc3)c3Cl)s2)/C1=O

InChI : InChI=1S/C35H26ClN3O6S2/c36-26-12-5-4-9-24(26)20-46-35-38-37-34(47-35)39-30(22-10-6-11-25(17-22)45-19-21-7-2-1-3-8-21)29(32(41)33(39)42)31(40)23-13-14-27-28(18-23)44-16-15-43-27/h1-14,17-18,30,40H,15-16,19-20H2/t30-/m1/s1

InChIK : ZFEYBRVWBRBPHQ-SSEXGKCCSA-N

TotalMolweight : 684.191

Molweight : 684.191

MonoisotopicMass : 683.095154

CLogP : 6.6663

CLogS : -8.46

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 484.28

Relative PSA : 0.27364

PolarSurfaceArea : 164.62

Druglikeness : -5.7869

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.42553

Fragments : 1

Non HAtoms : 47

NonCHAtoms : 12

Electronegative Atoms : 12

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

Request More Details | (4E)-1-[5-[(2-chlorophenyl)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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