7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[1-(carboxymethyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[1-(carboxymethyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-3-[[1-(carboxymethyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-3-[[[1-(carboxymethyl)-2-pyrimidin-1-iumyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[[1-(carboxymethyl)pyrimidin-1-ium-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-3-[[[1-(carboxymethyl)pyrimidin-1-ium-2-yl]thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C21H21N7O7S3 MolecularWeight: 579.62914

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NC=CC=[N+]4CC(=O)O)C(=O)[O-]

Isomeric SMILES

CCO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NC=CC=[N+]4CC(=O)O)C(=O)[O-]

InChI

InChI=1S/C21H21N7O7S3/c1-2-35-26-13(11-9-37-20(22)24-11)16(31)25-14-17(32)28-15(19(33)34)10(7-36-18(14)28)8-38-21-23-4-3-5-27(21)6-12(29)30/h3-5,9,14,18H,2,6-8H2,1H3,(H4-,22,24,25,29,30,31,33,34)/b26-13+