7-[[(2E)-2-[5-chloranyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]-1,3-thiazol-4-yl]-2-prop-2-enoxyimino-ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-[5-chloranyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]-1,3-thiazol-4-yl]-2-prop-2-enoxyimino-ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-allyloxyimino-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-[5-chloro-2-[(2,2,2-trifluoro-1-oxoethyl)amino]-4-thiazolyl]-1-oxo-2-prop-2-enoxyiminoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-allyloximino-2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]thiazol-4-yl]acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C23H19ClF3N6O6S2+ MolecularWeight: 632.01177

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Descriptors Computed from Structure

Canonical SMILES:

C=CCON=C(C1=C(SC(=N1)NC(=O)C(F)(F)F)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O

Isomeric SMILES

C=CCO/N=C(\C1=C(SC(=N1)NC(=O)C(F)(F)F)Cl)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C23H18ClF3N6O6S2/c1-2-8-39-31-13(12-16(24)41-22(29-12)30-21(38)23(25,26)27)17(34)28-14-18(35)33-15(20(36)37)11(10-40-19(14)33)9-32-6-4-3-5-7-32/h2-7,14,19H,1,8-10H2,(H2-,28,29,30,34,36,37,38)/p+1/b31-13+