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

Formula:C25H16N4O3BrFS2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (4E)-5-(3-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-5-(3-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
MolecularFormulaC25H16N4O3BrFS2
SmilesO/C(/c1ccncc1)=C(\C(c1cccc(Br)c1)N(C1=O)c2nnc(SCc(cc3)ccc3F)s2)/C1=O
InChIInChI=1S/C25H16BrFN4O3S2/c26-17-3-1-2-16(12-17)20-19(21(32)15-8-10-28-11-9-15)22(33)23(34)31(20)24-29-30-25(36-24)35-13-14-4-6-18(27)7-5-14/h1-12,20,32H,13H2/t20-/m1/s1
InChIKIOBAOPNCCBKDHI-HXUWFJFHSA-N
TotalMolweight583.461
Molweight583.461
MonoisotopicMass581.98312
CLogP4.5585
CLogS-6.554
H Acceptors7
H Donors1
TotalSurfaceArea375.06
Relative PSA0.30259
PolarSurfaceArea149.82
Druglikeness-1.8733
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms36
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms4
Symmetricatoms4
Amides1
Aromatic Nitrogens3
StereoConracemate

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