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

Formula:C25H16N5O5ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (4E)-1-[5-[(2-chlorophenyl)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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormulaC25H16N5O5ClS2
Smiles[O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc(cccc3)c3Cl)s2)cc1)=O
InChIInChI=1S/C25H16ClN5O5S2/c26-18-4-2-1-3-16(18)13-37-25-29-28-24(38-25)30-20(14-5-7-17(8-6-14)31(35)36)19(22(33)23(30)34)21(32)15-9-11-27-12-10-15/h1-12,20,32H,13H2/t20-/m1/s1
InChIKSMLMGRHWXSWJIA-HXUWFJFHSA-N
TotalMolweight566.017
Molweight566.017
MonoisotopicMass565.028137
CLogP3.4169
CLogS-6.602
H Acceptors10
H Donors1
TotalSurfaceArea389.17
Relative PSA0.36979
PolarSurfaceArea195.64
Druglikeness-3.7531
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.44737
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
StereoCenters1
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms5
Symmetricatoms4
Amides1
Aromatic Nitrogens3
AcidicOxygens1
StereoConracemate

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