3-[2-(2-azanylethylamino)ethyl]-6-(1-hydroxyethyl)-4-methyl-6-(7-methylsulfanyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Systemtic Name: 3-[2-(2-azanylethylamino)ethyl]-6-(1-hydroxyethyl)-4-methyl-6-(7-methylsulfanyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: 3-[2-(2-aminoethylamino)ethyl]-6-(1-hydroxyethyl)-4-methyl-6-(7-methylsulfanyl-6H-imidazo[5,1-b]thiazol-4-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: 3-[2-(2-aminoethylamino)ethyl]-6-(1-hydroxyethyl)-4-methyl-6-[7-(methylthio)-6H-imidazo[5,1-b]thiazol-4-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: 3-[2-(2-aminoethylamino)ethyl]-6-(1-hydroxyethyl)-4-methyl-6-(7-methylsulfanyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: 3-[2-(2-aminoethylamino)ethyl]-6-(1-hydroxyethyl)-7-keto-4-methyl-6-[7-(methylthio)-6H-imidazo[5,1-b]thiazol-4-ium-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C20H28N5O4S2+ MolecularWeight: 466.59742

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1CCNCCN)C(=O)O)(C3=C[N+]4=CNC(=C4S3)SC)C(C)O

Isomeric SMILES

CC1C2C(C(=O)N2C(=C1CCNCCN)C(=O)O)(C3=C[N+]4=CNC(=C4S3)SC)C(C)O

InChI

InChI=1S/C20H27N5O4S2/c1-10-12(4-6-22-7-5-21)14(18(27)28)25-15(10)20(11(2)26,19(25)29)13-8-24-9-23-16(30-3)17(24)31-13/h8-11,15,22,26H,4-7,21H2,1-3H3,(H,27,28)/p+1