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2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

Formula:C22H19N3O5Cl2S Mutagenic:none Tumorigenic:low Reproductive Effective:high 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is not a drug-like molecule.
MolName2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
MolecularFormulaC22H19N3O5Cl2S
SmilesO=C(CN(C([C@H]1[C@@H]2CC=CC1)=O)C2=O)NCCN(C(/C(/S1)=C/c(cc2)cc(Cl)c2Cl)=O)C1=O
InChIInChI=1S/C22H19Cl2N3O5S/c23-15-6-5-12(9-16(15)24)10-17-21(31)26(22(32)33-17)8-7-25-18(28)11-27-19(29)13-3-1-2-4-14(13)20(27)30/h1-2,5-6,9-10,13-14H,3-4,7-8,11H2,(H,25,28)/t13-,14+
InChIKPJZVZKCWWHFHFH-OKILXGFUSA-N
TotalMolweight508.381
Molweight508.381
MonoisotopicMass507.042246
CLogP2.0504
CLogS-4.817
H Acceptors8
H Donors1
TotalSurfaceArea346.91
Relative PSA0.29186
PolarSurfaceArea129.16
Druglikeness5.7572
Mutagenicnone
Tumorigeniclow
Reproductive Effectivehigh
Irritanthigh
Nasty Functionslimit! methylene-thiazolidine-2,4-dione
Shape Index0.57576
Fragments1
Non HAtoms33
NonCHAtoms11
Electronegative Atoms11
StereoCenters2
Rotatable Bond6
Rings Closures4
Small Rings4
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms8
Amides3
StereoConthis enantiomer

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