(4R,5S,6S)-4-methyl-3-[[4-[5-[(3-methylimidazol-3-ium-1-yl)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (4R,5S,6S)-4-methyl-3-[[4-[5-[(3-methylimidazol-3-ium-1-yl)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[4-[5-[(3-methylimidazol-3-ium-1-yl)methyl]-2-thienyl]thiazol-2-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[5-[(3-methyl-1-imidazol-3-iumyl)methyl]-2-thiophenyl]-2-thiazolyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[5-[(3-methylimidazol-3-ium-1-yl)methyl]thiophen-2-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-3-[[4-[5-[(3-methylimidazol-3-ium-1-yl)methyl]-2-thienyl]thiazol-2-yl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Formula: C22H22N4O4S3 MolecularWeight: 502.62948

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=C(S4)CN5C=C[N+](=C5)C)C(=O)[O-])C(C)O

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=C(S4)CN5C=C[N+](=C5)C)C(=O)[O-])[C@@H](C)O

InChI

InChI=1S/C22H22N4O4S3/c1-11-17-16(12(2)27)20(28)26(17)18(21(29)30)19(11)33-22-23-14(9-31-22)15-5-4-13(32-15)8-25-7-6-24(3)10-25/h4-7,9-12,16-17,27H,8H2,1-3H3/t11-,12-,16-,17-/m1/s1