3-[[3-ethyl-4,5-bis(oxidanylidene)-1,3,5-triazinan-5-ium-1-yl]sulfanylmethyl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[3-ethyl-4,5-bis(oxidanylidene)-1,3,5-triazinan-5-ium-1-yl]sulfanylmethyl]-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(3-ethyl-4,5-dioxo-1,3,5-triazinan-5-ium-1-yl)sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(3-ethyl-4,5-dioxo-1,3,5-triazinan-5-ium-1-yl)thio]methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(3-ethyl-4,5-dioxo-1,3,5-triazinan-5-ium-1-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(3-ethyl-4,5-diketo-1,3,5-triazinan-5-ium-1-yl)thio]methyl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C19H22N5O6S3+ MolecularWeight: 512.60288

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CN(C[N+](=O)C1=O)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CC=CS4)SC2)C(=O)O

Isomeric SMILES

CCN1CN(C[N+](=O)C1=O)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CC=CS4)SC2)C(=O)O

InChI

InChI=1S/C19H21N5O6S3/c1-2-21-9-22(10-23(30)19(21)29)33-8-11-7-32-17-14(16(26)24(17)15(11)18(27)28)20-13(25)6-12-4-3-5-31-12/h3-5,14,17H,2,6-10H2,1H3,(H-,20,25,27,28)/p+1