J0D

1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium

Created:	2018-08-01
Last modified:	2020-06-05

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1 entries where J0D is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	17

2D diagram of J0D

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Chemical Component Summary
Name	1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
Synonyms	Thiazole orange
Systematic Name (OpenEye OEToolkits)	(2~{Z})-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
Formula	C₁₉ H₁₇ N₂ S
Molecular Weight	305.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C
SMILES	CACTVS	3.385	CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
SMILES	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C
Canonical SMILES	CACTVS	3.385	CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccccc4S3)C
InChI	InChI	1.03	InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
InChIKey	InChI	1.03	XRXJDLHDDHBJOJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	123859, 1268073, 853679
ChEMBL	CHEMBL4117515
ChEBI	CHEBI:52924
CCDC/CSD	NIVFEG

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