7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-ethyl-3-methyl-pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxidanylidene-4-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-[(1-ethyl-3-methyl-pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxidanylidene-4-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-[(1-ethyl-3-methyl-pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-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-[[(1-ethyl-3-methyl-4-pyridin-1-iumyl)thio]methyl]-8-oxo-4-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-[(1-ethyl-3-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-4-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-[[(1-ethyl-3-methyl-pyridin-1-ium-4-yl)thio]methyl]-8-keto-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C22H25N6O5S3+ MolecularWeight: 549.6661

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC(=C(C=C1)SCC2=C(N3C(CS2)C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)C(=O)O)C

Isomeric SMILES

CC[N+]1=CC(=C(C=C1)SCC2=C(N3C(CS2)C(C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)C(=O)O)C

InChI

InChI=1S/C22H24N6O5S3/c1-4-27-6-5-14(11(2)7-27)35-10-15-18(21(31)32)28-13(9-34-15)17(20(28)30)25-19(29)16(26-33-3)12-8-36-22(23)24-12/h5-8,13,17H,4,9-10H2,1-3H3,(H3-,23,24,25,29,31,32)/p+1/b26-16+