7-[[(2E)-2-(2-azanyl-5-chloranyl-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-(2-azanyl-5-chloranyl-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-(2-amino-5-chloro-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-(2-amino-5-chloro-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-(2-amino-5-chloro-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-(2-amino-5-chloro-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: C21H20ClN6O5S2+ MolecularWeight: 536.0037

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C21H19ClN6O5S2/c1-2-8-33-26-13(12-16(22)35-21(23)25-12)17(29)24-14-18(30)28-15(20(31)32)11(10-34-19(14)28)9-27-6-4-3-5-7-27/h2-7,14,19H,1,8-10H2,(H3-,23,24,25,29,31,32)/p+1/b26-13+