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C22H14N2O5Cl2S | Cheminformatics
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(4E)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

Molecular Formula : C22H14N2O5Cl2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(4E)-5-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

MolecularFormula : C22H14N2O5Cl2S

Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)cc(Cl)c1Cl)N(C1=O)c2nccs2)/C1=O

InChI : InChI=1S/C22H14Cl2N2O5S/c23-13-3-1-11(9-14(13)24)18-17(20(28)21(29)26(18)22-25-5-8-32-22)19(27)12-2-4-15-16(10-12)31-7-6-30-15/h1-5,8-10,18,27H,6-7H2/t18-/m1/s1

InChIK : RVMZCPZAOCQZHD-GOSISDBHSA-N

TotalMolweight : 489.334

Molweight : 489.334

MonoisotopicMass : 488.000047

CLogP : 4.2504

CLogS : -5.38

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 326.41

Relative PSA : 0.28817

PolarSurfaceArea : 117.2

Druglikeness : -6.8345

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.4375

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

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

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