7-[[(2E)-2-(5-azanyl-1,2-oxazol-3-yl)-2-(2-azanyl-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-8-oxidanylidene-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(5-azanyl-1,2-oxazol-3-yl)-2-(2-azanyl-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-8-oxidanylidene-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(5-aminoisoxazol-3-yl)-2-(2-amino-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(5-amino-3-isoxazolyl)-2-(2-amino-2-oxoethoxy)imino-1-oxoethyl]amino]-8-oxo-3-(6-thieno[2,3-c]pyridin-6-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(5-amino-1,2-oxazol-3-yl)-2-(2-amino-2-oxoethoxy)iminoacetyl]amino]-8-oxo-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(5-aminoisoxazol-3-yl)-2-(2-amino-2-keto-ethyl)oximino-acetyl]amino]-8-keto-3-(thieno[2,3-c]pyridin-6-ium-6-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H20N7O7S2+ MolecularWeight: 558.5669

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NOCC(=O)N)C3=NOC(=C3)N)C(=O)O)C[N+]4=CC5=C(C=C4)C=CS5

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=N/OCC(=O)N)/C3=NOC(=C3)N)C(=O)O)C[N+]4=CC5=C(C=C4)C=CS5

InChI

InChI=1S/C22H19N7O7S2/c23-14(30)8-35-27-16(12-5-15(24)36-26-12)19(31)25-17-20(32)29-18(22(33)34)11(9-38-21(17)29)6-28-3-1-10-2-4-37-13(10)7-28/h1-5,7,17,21H,6,8-9H2,(H5-,23,24,25,26,30,31,33,34)/p+1/b27-16+