7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-prop-2-ynoxyimino-ethanoyl]amino]-3-[[2,4-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-prop-2-ynoxyimino-ethanoyl]amino]-3-[[2,4-bis(azanyl)-3-ethyl-4H-pyrimidin-3-ium-1-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-prop-2-ynoxyimino-acetyl]amino]-3-[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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)-1-oxo-2-prop-2-ynoxyiminoethyl]amino]-3-[[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)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-prop-2-ynoxyiminoacetyl]amino]-3-[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-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-propargyloximino-acetyl]amino]-3-[[(2,4-diamino-3-ethyl-4H-pyrimidin-3-ium-1-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C22H25N9O5S3 MolecularWeight: 591.6862

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C=CC1N)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC#C)C4=CSC(=N4)N)SC2)C(=O)[O-])N

Isomeric SMILES

CC[N+]1=C(N(C=CC1N)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OCC#C)/C4=CSC(=N4)N)SC2)C(=O)[O-])N

InChI

InChI=1S/C22H25N9O5S3/c1-3-7-36-28-14(12-10-38-21(24)26-12)17(32)27-15-18(33)31-16(20(34)35)11(8-37-19(15)31)9-39-30-6-5-13(23)29(4-2)22(30)25/h1,5-6,10,13,15,19,25H,4,7-9,23H2,2H3,(H4,24,26,27,32,34,35)/b28-14+