(6R,7S)-7-[[(2R)-2-azaniumyl-2-phenyl-ethanoyl]amino]-3-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6R,7S)-7-[[(2R)-2-azaniumyl-2-phenyl-ethanoyl]amino]-3-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxidanylidene-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2R)-2-azaniumyl-2-phenyl-acetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-7-[[(2R)-2-ammonio-1-oxo-2-phenylethyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-7-[[(2R)-2-ammonio-2-phenyl-acetyl]amino]-8-keto-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C18H18N6O4S2 MolecularWeight: 446.50332

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)[NH3+])C(=O)[O-])SC4=NN=C(S4)N

Isomeric SMILES

C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)[NH3+])C(=O)[O-])SC4=NN=C(S4)N

InChI

InChI=1S/C18H18N6O4S2/c19-11(8-4-2-1-3-5-8)14(25)21-12-9-6-7-10(29-18-23-22-17(20)30-18)13(16(27)28)24(9)15(12)26/h1-5,9,11-12H,6-7,19H2,(H2,20,22)(H,21,25)(H,27,28)/t9-,11-,12+/m1/s1