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

Formula:C25H16N5O5FS2 Mutagenic:none Tumorigenic:low Reproductive Effective:low (4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
MolecularFormulaC25H16N5O5FS2
Smiles[O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c3ccncc3)\O)N2c2nnc(SCc(cccc3)c3F)s2)c1)=O
InChIInChI=1S/C25H16FN5O5S2/c26-18-7-2-1-4-16(18)13-37-25-29-28-24(38-25)30-20(15-5-3-6-17(12-15)31(35)36)19(22(33)23(30)34)21(32)14-8-10-27-11-9-14/h1-12,20,32H,13H2/t20-/m1/s1
InChIKFRRKNOKRNHSNJV-HXUWFJFHSA-N
TotalMolweight549.562
Molweight549.562
MonoisotopicMass549.057688
CLogP2.9117
CLogS-6.18
H Acceptors10
H Donors1
TotalSurfaceArea380.1
Relative PSA0.37861
PolarSurfaceArea195.64
Druglikeness-5.1412
Mutagenicnone
Tumorigeniclow
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
Symmetricatoms2
Amides1
Aromatic Nitrogens3
AcidicOxygens1
StereoConracemate

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