7-[[(E)-2-(2-azanyl-1,3-thiazol-4-yl)-5-oxidanyl-5-oxidanylidene-pent-2-enoyl]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-[[(E)-2-(2-azanyl-1,3-thiazol-4-yl)-5-oxidanyl-5-oxidanylidene-pent-2-enoyl]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-[[(E)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-oxo-pent-2-enoyl]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-[[(E)-2-(2-amino-4-thiazolyl)-5-hydroxy-1,5-dioxopent-2-enyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]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-[[(E)-2-(2-aminothiazol-4-yl)-5-hydroxy-5-keto-pent-2-enoyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H20N5O6S2+ MolecularWeight: 502.5434

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O)C[N+]4=CC=CC=C4

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=C/CC(=O)O)/C3=CSC(=N3)N)C(=O)O)C[N+]4=CC=CC=C4

InChI

InChI=1S/C21H19N5O6S2/c22-21-23-13(10-34-21)12(4-5-14(27)28)17(29)24-15-18(30)26-16(20(31)32)11(9-33-19(15)26)8-25-6-2-1-3-7-25/h1-4,6-7,10,15,19H,5,8-9H2,(H4-,22,23,24,27,28,29,31,32)/p+1/b12-4+