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

Formula:C29H19N4O3ClS2 Mutagenic:low Tumorigenic:high Reproductive Effective:low (4E)-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
MolecularFormulaC29H19N4O3ClS2
SmilesO/C(/c1ccncc1)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc3cccc4ccccc34)s2)/C1=O
InChIInChI=1S/C29H19ClN4O3S2/c30-21-9-4-7-19(15-21)24-23(25(35)18-11-13-31-14-12-18)26(36)27(37)34(24)28-32-33-29(39-28)38-16-20-8-3-6-17-5-1-2-10-22(17)20/h1-15,24,35H,16H2/t24-/m1/s1
InChIKROYCIDDSJZPOAE-XMMPIXPASA-N
TotalMolweight571.08
Molweight571.08
MonoisotopicMass570.058708
CLogP5.5329
CLogS-7.748
H Acceptors7
H Donors1
TotalSurfaceArea400.1
Relative PSA0.28365
PolarSurfaceArea149.82
Druglikeness1.2975
Mutageniclow
Tumorigenichigh
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.46154
Fragments1
Non HAtoms39
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms4
Symmetricatoms2
Amides1
Aromatic Nitrogens3
StereoConracemate

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