C34H38N2O8S | Cheminformatics
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2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Formula:C34H38N2O8S Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is not a drug-like molecule.
MolName2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
MolecularFormulaC34H38N2O8S
SmilesCCCCOc(cc1)ccc1/C(/O)=C(/C(c(cc1)cc(OC)c1OCC=C)N(C1=O)c2nc(C)c(C(OCC(C)C)=O)s2)\C1=O
InChIInChI=1S/C34H38N2O8S/c1-7-9-17-42-24-13-10-22(11-14-24)29(37)27-28(23-12-15-25(43-16-8-2)26(18-23)41-6)36(32(39)30(27)38)34-35-21(5)31(45-34)33(40)44-19-20(3)4/h8,10-15,18,20,28,37H,2,7,9,16-17,19H2,1,3-6H3/t28-/m1/s1
InChIKQTSUKYFBIVHUGU-MUUNZHRXSA-N
TotalMolweight634.748
Molweight634.748
MonoisotopicMass634.234888
CLogP6.312
CLogS-6.478
H Acceptors10
H Donors1
TotalSurfaceArea486.44
Relative PSA0.26129
PolarSurfaceArea152.73
Druglikeness-9.2439
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.46667
Fragments1
Non HAtoms45
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond15
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms17
Symmetricatoms3
Amides1
Aromatic Nitrogens1
StereoConracemate

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