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

Systemtic Name: 6-[6-(3-ethoxy-3-oxidanylidene-propyl)-7-methylsulfanyl-imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Openeye Name: 6-[6-(3-ethoxy-3-oxo-propyl)-7-methylsulfanyl-imidazo[5,1-b]thiazol-6-ium-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid CAS Name: 6-[6-(3-ethoxy-3-oxopropyl)-7-(methylthio)-2-imidazo[5,1-b]thiazol-6-iumyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid IUPAC Name: 6-[6-(3-ethoxy-3-oxopropyl)-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Traditional Name: 6-[6-(3-ethoxy-3-keto-propyl)-7-(methylthio)imidazo[5,1-b]thiazol-6-ium-2-yl]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Formula: C21H26N3O6S2+ MolecularWeight: 480.57764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC[N+]1=CN2C=C(SC2=C1SC)C3(C4C(C=C(N4C3=O)C(=O)O)C)C(C)O

Isomeric SMILES

CCOC(=O)CC[N+]1=CN2C=C(SC2=C1SC)C3(C4C(C=C(N4C3=O)C(=O)O)C)C(C)O

InChI

InChI=1S/C21H25N3O6S2/c1-5-30-15(26)6-7-22-10-23-9-14(32-18(23)17(22)31-4)21(12(3)25)16-11(2)8-13(19(27)28)24(16)20(21)29/h8-12,16,25H,5-7H2,1-4H3/p+1