Menu

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

Formula:C35H27N3O6S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
MolecularFormulaC35H27N3O6S2
SmilesO/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(OCc2ccccc2)ccc1)N(C1=O)c2nnc(SCc3ccccc3)s2)/C1=O
InChIInChI=1S/C35H27N3O6S2/c39-31(25-14-15-27-28(19-25)43-17-16-42-27)29-30(24-12-7-13-26(18-24)44-20-22-8-3-1-4-9-22)38(33(41)32(29)40)34-36-37-35(46-34)45-21-23-10-5-2-6-11-23/h1-15,18-19,30,39H,16-17,20-21H2/t30-/m1/s1
InChIKOFLMJCYBXKLZRE-SSEXGKCCSA-N
TotalMolweight649.746
Molweight649.746
MonoisotopicMass649.134127
CLogP6.0603
CLogS-7.724
H Acceptors9
H Donors1
TotalSurfaceArea468.86
Relative PSA0.28264
PolarSurfaceArea164.62
Druglikeness-5.8382
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.43478
Fragments1
Non HAtoms46
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms10
Symmetricatoms4
Amides1
Aromatic Nitrogens2
StereoConracemate

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


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