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(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)pyrrolidine-2,3-dione

Formula:C28H19N3O5FIS2 Mutagenic:none Tumorigenic:low Reproductive Effective:high (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-iodophenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H19N3O5FIS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nnc(SCc(cccc3)c3F)s2)/C1=O
InChIInChI=1S/C28H19FIN3O5S2/c29-19-4-2-1-3-17(19)14-39-28-32-31-27(40-28)33-23(15-5-8-18(30)9-6-15)22(25(35)26(33)36)24(34)16-7-10-20-21(13-16)38-12-11-37-20/h1-10,13,23,34H,11-12,14H2/t23-/m1/s1
InChIKGPBJOTVFZJZEBW-HSZRJFAPSA-N
TotalMolweight687.505
Molweight687.505
MonoisotopicMass686.979488
CLogP5.2501
CLogS-7.713
H Acceptors8
H Donors1
TotalSurfaceArea417.97
Relative PSA0.29313
PolarSurfaceArea155.39
Druglikeness-6.7613
Mutagenicnone
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms8
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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