IQ2

2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide

Created:	2023-08-02
Last modified:	2023-11-08

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1 entries where IQ2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

2D diagram of IQ2

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Chemical Component Summary
Name	2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
Systematic Name (OpenEye OEToolkits)	2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
Formula	C₁₁ H₁₀ N₂ O₅ S₂
Molecular Weight	314.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
InChI	InChI	1.06	InChI=1S/C11H10N2O5S2/c1-2-3-6-13-11(14)9-5-4-8(19(12,15)16)7-10(9)20(13,17)18/h4-5,7H,6H2,1H3,(H2,12,15,16)
InChIKey	InChI	1.06	USAULQUNAYKUMD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129876534

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