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C28H19N3O5ClFS2 | Cheminformatics
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(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

Molecular Formula : C28H19N3O5ClFS2 | Mutagenic : none | Tumorigenic : low | Reproductive Effective : high |
(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C28H19N3O5ClFS2

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O

InChI : InChI=1S/C28H19ClFN3O5S2/c29-18-6-3-5-15(12-18)23-22(24(34)16-8-9-20-21(13-16)38-11-10-37-20)25(35)26(36)33(23)27-31-32-28(40-27)39-14-17-4-1-2-7-19(17)30/h1-9,12-13,23,34H,10-11,14H2/t23-/m1/s1

InChIK : SQMXMQUZELFKBI-HSZRJFAPSA-N

TotalMolweight : 596.058

Molweight : 596.058

MonoisotopicMass : 595.043867

CLogP : 5.419

CLogS : -7.433

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 407.11

Relative PSA : 0.30095

PolarSurfaceArea : 155.39

Druglikeness : -7.1269

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

Amides : 1

Aromatic Nitrogens : 2

StereoCon : racemate

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


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