3-(methylamino)-1-oxidanidyl-5-(3-oxidanylidenebutan-2-yl)-2,1,5-benzoxathiazepin-1-ium-4-one

Systemtic Name: 3-(methylamino)-1-oxidanidyl-5-(3-oxidanylidenebutan-2-yl)-2,1,5-benzoxathiazepin-1-ium-4-one Openeye Name: 3-(methylamino)-5-(1-methyl-2-oxo-propyl)-1-oxido-2,1,5-benzoxathiazepin-1-ium-4-one CAS Name: 3-(methylamino)-1-oxido-5-(3-oxobutan-2-yl)-2,1,5-benzoxathiazepin-1-ium-4-one IUPAC Name: 3-(methylamino)-1-oxido-5-(3-oxobutan-2-yl)-2,1,5-benzoxathiazepin-1-ium-4-one Traditional Name: 5-(2-keto-1-methyl-propyl)-3-(methylamino)-1-oxido-2,1,5-benzoxathiazepin-1-ium-4-one Formula: C13H16N2O4S MolecularWeight: 296.34214

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)N1C2=CC=CC=C2[S+](OC(C1=O)NC)[O-]

Isomeric SMILES

CC(C(=O)C)N1C2=CC=CC=C2[S+](OC(C1=O)NC)[O-]

InChI

InChI=1S/C13H16N2O4S/c1-8(9(2)16)15-10-6-4-5-7-11(10)20(18)19-12(14-3)13(15)17/h4-8,12,14H,1-3H3