7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(6-cyanopyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(6-cyanopyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(6-cyanopyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[(6-cyano-2-pyrrolo[1,2-a]pyrazin-2-iumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-cyanopyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[(6-cyanopyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H19N8O5S2+ MolecularWeight: 539.56686

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)C#N)C(=O)O

Isomeric SMILES

CO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC=C(N5C=C4)C#N)C(=O)O

InChI

InChI=1S/C22H18N8O5S2/c1-35-27-15(14-10-37-22(24)25-14)18(31)26-16-19(32)30-17(21(33)34)11(9-36-20(16)30)7-28-4-5-29-12(6-23)2-3-13(29)8-28/h2-5,8,10,16,20H,7,9H2,1H3,(H3-,24,25,26,31,33,34)/p+1/b27-15+