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

Formula:C29H19N5O5S2 Mutagenic:low Tumorigenic:high Reproductive Effective:low (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormulaC29H19N5O5S2
Smiles[O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1)=O
InChIInChI=1S/C29H19N5O5S2/c35-25(19-12-14-30-15-13-19)23-24(18-8-10-21(11-9-18)34(38)39)33(27(37)26(23)36)28-31-32-29(41-28)40-16-20-6-3-5-17-4-1-2-7-22(17)20/h1-15,24,35H,16H2/t24-/m1/s1
InChIKMLVNYZKBKXLMHB-XMMPIXPASA-N
TotalMolweight581.632
Molweight581.632
MonoisotopicMass581.08276
CLogP4.0053
CLogS-7.472
H Acceptors10
H Donors1
TotalSurfaceArea408.35
Relative PSA0.35242
PolarSurfaceArea195.64
Druglikeness-3.8012
Mutageniclow
Tumorigenichigh
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.43902
Fragments1
Non HAtoms41
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms5
Symmetricatoms4
Amides1
Aromatic Nitrogens3
AcidicOxygens1
StereoConracemate

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