4ED

5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole

Created:	2015-03-06
Last modified:	2015-05-27

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1 entries where 4ED is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of 4ED

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Chemical Component Summary
Name	5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
Systematic Name (OpenEye OEToolkits)	5,6-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-1,3-benzothiazole
Formula	C₁₆ H₁₄ N₂ S
Molecular Weight	266.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C
SMILES	CACTVS	3.385	Cc1cc2sc(C=Cc3cccnc3)nc2cc1C
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3
Canonical SMILES	CACTVS	3.385	Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3
InChI	InChI	1.03	InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
InChIKey	InChI	1.03	RPEVBUFPLMBCTD-AATRIKPKSA-N

Related Resource References

Resource Name	Reference
PubChem	17543402

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