Y52

methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate

Created:2014-07-21
Last modified:  2015-07-29

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count16
2D diagram of Y52

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Chemical Component Summary

Namemethyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
Systematic Name (OpenEye OEToolkits)methyl (E)-3-methoxy-2-[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate
FormulaC20 H19 N O4 S2
Molecular Weight401.499
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
SMILESCACTVS3.385COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
SMILESOpenEye OEToolkits1.9.2COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC
Canonical SMILESCACTVS3.385 CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
Canonical SMILESOpenEye OEToolkits1.9.2 CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC
InChIInChI1.03 InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+
InChIKeyInChI1.03 OMGAIUZPUSZZME-LFIBNONCSA-N

Related Resource References

Resource NameReference
PubChem 56963097