EHB

(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one

Created:	2010-09-16
Last modified:	2011-06-04

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1 entries where EHB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

2D diagram of EHB

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Chemical Component Summary
Name	(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
Systematic Name (OpenEye OEToolkits)	(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2-ylidene)propan-2-one
Formula	C₁₂ H₁₃ N O₂ S
Molecular Weight	235.302
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C2/Sc1ccc(O)cc1N2CC)C
SMILES	CACTVS	3.370	CCN1C(Sc2ccc(O)cc12)=CC(C)=O
SMILES	OpenEye OEToolkits	1.7.0	CCN1c2cc(ccc2SC1=CC(=O)C)O
Canonical SMILES	CACTVS	3.370	CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCN\1c2cc(ccc2S/C1=C\C(=O)C)O
InChI	InChI	1.03	InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-
InChIKey	InChI	1.03	GCSZJMUFYOAHFY-SDQBBNPISA-N

Related Resource References

Resource Name	Reference
PubChem	44136031
ChEMBL	CHEMBL1232500

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