3-[[3-(3-azanyl-1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-azanylthiophen-3-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[3-(3-azanyl-1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-azanylthiophen-3-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[3-(3-amino-1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-3-thienyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[3-(3-amino-1H-pyrazol-5-yl)-1-pyridin-1-iumyl]methyl]-7-[[(2E)-2-(5-amino-3-thiophenyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[3-(3-amino-1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-aminothiophen-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[3-(3-amino-1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(5-amino-3-thienyl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H23N8O5S2+ MolecularWeight: 555.60932

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=CSC(=C1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC(=C4)C5=CC(=NN5)N)C(=O)O

Isomeric SMILES

CO/N=C(\C1=CSC(=C1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC(=C4)C5=CC(=NN5)N)C(=O)O

InChI

InChI=1S/C23H22N8O5S2/c1-36-29-17(12-5-16(25)37-9-12)20(32)26-18-21(33)31-19(23(34)35)13(10-38-22(18)31)8-30-4-2-3-11(7-30)14-6-15(24)28-27-14/h2-7,9,18,22H,8,10,25H2,1H3,(H4-,24,26,27,28,29,32,34,35)/p+1