C32H28N3O6ClS2 | Cheminformatics
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(4E)-5-(3-butoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

Formula:C32H28N3O6ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (4E)-5-(3-butoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is not a drug-like molecule.
MolName(4E)-5-(3-butoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
MolecularFormulaC32H28N3O6ClS2
SmilesCCCCOc1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)cc4c3OCCO4)\O)N2c2nnc(SCc(cc3)ccc3Cl)s2)c1
InChIInChI=1S/C32H28ClN3O6S2/c1-2-3-13-40-23-6-4-5-20(16-23)27-26(28(37)21-9-12-24-25(17-21)42-15-14-41-24)29(38)30(39)36(27)31-34-35-32(44-31)43-18-19-7-10-22(33)11-8-19/h4-12,16-17,27,37H,2-3,13-15,18H2,1H3/t27-/m1/s1
InChIKDEXMIHRCJXSOCU-HHHXNRCGSA-N
TotalMolweight650.174
Molweight650.174
MonoisotopicMass649.110804
CLogP6.5633
CLogS-7.977
H Acceptors9
H Donors1
TotalSurfaceArea464.3
Relative PSA0.28542
PolarSurfaceArea164.62
Druglikeness-10.782
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms12
Electronegative Atoms12
StereoCenters1
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms13
Symmetricatoms2
Amides1
Aromatic Nitrogens2
StereoConracemate

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


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