IQE

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

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

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1 entries where IQE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of IQE

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Chemical Component Summary
Name	1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide
Systematic Name (OpenEye OEToolkits)	1,1,3-tris(oxidanylidene)-2-(2-phenylethyl)-1,2-benzothiazole-6-sulfonamide
Formula	C₁₅ H₁₄ N₂ O₅ S₂
Molecular Weight	366.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc2C(=O)N(CCc3ccccc3)[S](=O)(=O)c2c1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN2C(=O)c3ccc(cc3S2(=O)=O)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc2C(=O)N(CCc3ccccc3)[S](=O)(=O)c2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCN2C(=O)c3ccc(cc3S2(=O)=O)S(=O)(=O)N
InChI	InChI	1.06	InChI=1S/C15H14N2O5S2/c16-23(19,20)12-6-7-13-14(10-12)24(21,22)17(15(13)18)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,19,20)
InChIKey	InChI	1.06	BRQQBTOXYBYHAN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122367637

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