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C28H19N3O5FIS2 | Cheminformatics
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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)pyrrolidine-2,3-dione

Molecular Formula : C28H19N3O5FIS2 | Mutagenic : none | Tumorigenic : low | Reproductive Effective : high |
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)pyrrolidine-2,3-dione

MolecularFormula : C28H19N3O5FIS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O

InChI : InChI=1S/C28H19FIN3O5S2/c29-19-4-2-1-3-17(19)14-39-28-32-31-27(40-28)33-23(15-5-8-18(30)9-6-15)22(25(35)26(33)36)24(34)16-7-10-20-21(13-16)38-12-11-37-20/h1-10,13,23,34H,11-12,14H2/t23-/m1/s1

InChIK : GPBJOTVFZJZEBW-HSZRJFAPSA-N

TotalMolweight : 687.505

Molweight : 687.505

MonoisotopicMass : 686.979488

CLogP : 5.2501

CLogS : -7.713

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 417.97

Relative PSA : 0.29313

PolarSurfaceArea : 155.39

Druglikeness : -6.7613

Mutagenic : none

Tumorigenic : low

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.475

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


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