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(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

Formula:C26H15N4O9ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
MolecularFormulaC26H15N4O9ClS2
Smiles[O-][N+](c(cc1)ccc1S(c1cnc(N(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)c3cc([N+]([O-])=O)ccc3)C2=O)s1)(=O)=O)=O
InChIInChI=1S/C26H15ClN4O9S2/c27-16-6-4-14(5-7-16)23(32)21-22(15-2-1-3-18(12-15)31(37)38)29(25(34)24(21)33)26-28-13-20(41-26)42(39,40)19-10-8-17(9-11-19)30(35)36/h1-13,22,32H/t22-/m1/s1
InChIKGRQBMNHHTXSRFU-JOCHJYFZSA-N
TotalMolweight627.009
Molweight627.009
MonoisotopicMass625.996898
CLogP2.7323
CLogS-6.935
H Acceptors13
H Donors1
TotalSurfaceArea412.65
Relative PSA0.39617
PolarSurfaceArea232.9
Druglikeness-8.0313
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45238
Fragments1
Non HAtoms42
NonCHAtoms16
Electronegative Atoms16
StereoCenters1
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms5
Symmetricatoms5
Amides1
Aromatic Nitrogens1
AcidicOxygens2
StereoConracemate

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