QRQ

2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

Created:	2020-07-30
Last modified:	2020-12-23

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1 entries where QRQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	16

2D diagram of QRQ

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Chemical Component Summary
Name	2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
Systematic Name (OpenEye OEToolkits)	2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
Formula	C₁₈ H₁₉ N O₃ S
Molecular Weight	329.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2
Canonical SMILES	CACTVS	3.385	COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2
InChI	InChI	1.03	InChI=1S/C18H19NO3S/c1-20-14-10-12(11-15(21-2)18(14)22-3)8-9-17-19-13-6-4-5-7-16(13)23-17/h4-7,10-11H,8-9H2,1-3H3
InChIKey	InChI	1.03	FTRLQDNXNMGZPN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155804508

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.