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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1 entries where Y52 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of Y52

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Chemical Component Summary
Name	methyl (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
Formula	C₂₀ H₁₉ N O₄ S₂
Molecular Weight	401.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
SMILES	CACTVS	3.385	COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
SMILES	OpenEye OEToolkits	1.9.2	COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC
Canonical SMILES	CACTVS	3.385	CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
Canonical SMILES	OpenEye OEToolkits	1.9.2	CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	OMGAIUZPUSZZME-LFIBNONCSA-N

Related Resource References

Resource Name	Reference
PubChem	56963097

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.