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C22H15N2O5ClS | Cheminformatics

(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

Molecular Formula : C22H15N2O5ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is a drug-like molecule.

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

MolecularFormula : C22H15N2O5ClS

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C22H15ClN2O5S/c23-14-3-1-2-12(10-14)18-17(20(27)21(28)25(18)22-24-6-9-31-22)19(26)13-4-5-15-16(11-13)30-8-7-29-15/h1-6,9-11,18,26H,7-8H2/t18-/m1/s1

InChIK : GFALIPUITOHLED-GOSISDBHSA-N

TotalMolweight : 454.889

Molweight : 454.889

MonoisotopicMass : 454.03902

CLogP : 3.6444

CLogS : -4.644

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 310.99

Relative PSA : 0.30245

PolarSurfaceArea : 117.2

Druglikeness : -6.8345

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.41935

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 6

Amides : 1

Aromatic Nitrogens : 1

StereoCon : racemate

Request More Details | (4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione


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