Menu

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

Formula:C28H20N3O5ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
MolecularFormulaC28H20N3O5ClS2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O
InChIInChI=1S/C28H20ClN3O5S2/c29-19-8-4-7-17(13-19)23-22(24(33)18-9-10-20-21(14-18)37-12-11-36-20)25(34)26(35)32(23)27-30-31-28(39-27)38-15-16-5-2-1-3-6-16/h1-10,13-14,23,33H,11-12,15H2/t23-/m1/s1
InChIKCSKNSVKEPCQGTQ-HSZRJFAPSA-N
TotalMolweight578.068
Molweight578.068
MonoisotopicMass577.053289
CLogP5.3182
CLogS-7.119
H Acceptors8
H Donors1
TotalSurfaceArea400.76
Relative PSA0.30572
PolarSurfaceArea155.39
Druglikeness-5.7869
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.48718
Fragments1
Non HAtoms39
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms8
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

Request More Details | (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments