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C26H16N2O5ClFS | Cheminformatics
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(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione

Molecular Formula : C26H16N2O5ClFS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.

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

MolecularFormula : C26H16N2O5ClFS

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1F)N(C1=O)c2nc(ccc(Cl)c3)c3s2)/C1=O

InChI : InChI=1S/C26H16ClFN2O5S/c27-15-4-7-17-20(12-15)36-26(29-17)30-22(13-1-5-16(28)6-2-13)21(24(32)25(30)33)23(31)14-3-8-18-19(11-14)35-10-9-34-18/h1-8,11-12,22,31H,9-10H2/t22-/m1/s1

InChIK : ILKRICLRKROMRC-JOCHJYFZSA-N

TotalMolweight : 522.939

Molweight : 522.939

MonoisotopicMass : 522.045248

CLogP : 4.9223

CLogS : -6.192

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 351.94

Relative PSA : 0.26726

PolarSurfaceArea : 117.2

Druglikeness : -8.5233

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.44444

Fragments : 1

Non HAtoms : 36

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

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


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