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(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

Formula:C25H15N5O5Cl2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormulaC25H15N5O5Cl2S2
Smiles[O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc(ccc(Cl)c3)c3Cl)s2)cc1)=O
InChIInChI=1S/C25H15Cl2N5O5S2/c26-16-4-1-15(18(27)11-16)12-38-25-30-29-24(39-25)31-20(13-2-5-17(6-3-13)32(36)37)19(22(34)23(31)35)21(33)14-7-9-28-10-8-14/h1-11,20,33H,12H2/t20-/m1/s1
InChIKRGIDTQSTCILHBC-HXUWFJFHSA-N
TotalMolweight600.462
Molweight600.462
MonoisotopicMass598.989164
CLogP4.0229
CLogS-7.338
H Acceptors10
H Donors1
TotalSurfaceArea404.59
Relative PSA0.35569
PolarSurfaceArea195.64
Druglikeness-3.7531
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.46154
Fragments1
Non HAtoms39
NonCHAtoms14
Electronegative Atoms14
StereoCenters1
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms5
Symmetricatoms4
Amides1
Aromatic Nitrogens3
AcidicOxygens1
StereoConracemate

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