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

Formula:C28H19N3O5ClIS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
MolecularFormulaC28H19N3O5ClIS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(C1=O)c2nnc(SCc(cccc3)c3Cl)s2)/C1=O
InChIInChI=1S/C28H19ClIN3O5S2/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
InChIKAQLQMOZHXGTYIG-HSZRJFAPSA-N
TotalMolweight703.96
Molweight703.96
MonoisotopicMass702.949937
CLogP5.7553
CLogS-8.135
H Acceptors8
H Donors1
TotalSurfaceArea427.04
Relative PSA0.28691
PolarSurfaceArea155.39
Druglikeness-5.3717
Mutagenicnone
Tumorigenicnone
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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