A1ABX

(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

Created:	2024-01-04
Last modified:	2024-01-24

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1 entries where A1ABX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	6

2D diagram of A1ABX

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Chemical Component Summary
Name	(4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
Systematic Name (OpenEye OEToolkits)	2-[(4~{R})-4-methoxy-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanol
Formula	C₁₁ H₁₅ N O₄ S
Molecular Weight	257.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC1CN(CCO)S(=O)(=O)c2ccccc21
SMILES	CACTVS	3.385	CO[CH]1CN(CCO)[S](=O)(=O)c2ccccc12
SMILES	OpenEye OEToolkits	2.0.7	COC1CN(S(=O)(=O)c2c1cccc2)CCO
Canonical SMILES	CACTVS	3.385	CO[C@H]1CN(CCO)[S](=O)(=O)c2ccccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CO[C@H]1CN(S(=O)(=O)c2c1cccc2)CCO
InChI	InChI	1.06	InChI=1S/C11H15NO4S/c1-16-10-8-12(6-7-13)17(14,15)11-5-3-2-4-9(10)11/h2-5,10,13H,6-8H2,1H3/t10-/m0/s1
InChIKey	InChI	1.06	FONIBLSHTNENTL-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	169552791

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