6-[7-[1-(2-azanyl-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: 6-[7-[1-(2-azanyl-2-oxidanylidene-ethyl)pyridin-1-ium-2-yl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: 6-[7-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-2-yl]sulfanylimidazo[5,1-b]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: 6-[7-[[1-(2-amino-2-oxoethyl)-2-pyridin-1-iumyl]thio]-2-imidazo[5,1-b]thiazolyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: 6-[7-[1-(2-amino-2-oxoethyl)pyridin-1-ium-2-yl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: 6-[7-[[1-(2-amino-2-keto-ethyl)pyridin-1-ium-2-yl]thio]imidazo[5,1-b]thiazol-2-yl]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C22H22N5O5S2+ MolecularWeight: 500.57058

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=C(N2C1C(C2=O)(C3=CN4C=NC(=C4S3)SC5=CC=CC=[N+]5CC(=O)N)C(C)O)C(=O)O

Isomeric SMILES

CC1C=C(N2C1C(C2=O)(C3=CN4C=NC(=C4S3)SC5=CC=CC=[N+]5CC(=O)N)C(C)O)C(=O)O

InChI

InChI=1S/C22H21N5O5S2/c1-11-7-13(20(30)31)27-17(11)22(12(2)28,21(27)32)14-8-26-10-24-18(19(26)33-14)34-16-5-3-4-6-25(16)9-15(23)29/h3-8,10-12,17,28H,9H2,1-2H3,(H2-,23,29,30,31)/p+1