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C35H26N3O6FS2 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

Molecular Formula : C35H26N3O6FS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C35H26N3O6FS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc(cc3)ccc3F)s2)/C1=O

InChI : InChI=1S/C35H26FN3O6S2/c36-25-12-9-22(10-13-25)20-46-35-38-37-34(47-35)39-30(23-7-4-8-26(17-23)45-19-21-5-2-1-3-6-21)29(32(41)33(39)42)31(40)24-11-14-27-28(18-24)44-16-15-43-27/h1-14,17-18,30,40H,15-16,19-20H2/t30-/m1/s1

InChIK : PIJNDXLDPVPQAH-SSEXGKCCSA-N

TotalMolweight : 667.736

Molweight : 667.736

MonoisotopicMass : 667.124705

CLogP : 6.1611

CLogS : -8.038

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 475.21

Relative PSA : 0.27887

PolarSurfaceArea : 164.62

Druglikeness : -7.1782

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44681

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 : 4

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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


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