8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate

Systemtic Name: 8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate Openeye Name: 8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate CAS Name: 8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate IUPAC Name: 8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate Traditional Name: 8-keto-3-(pyridin-1-ium-1-ylmethyl)-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate Formula: C19H19N3O5S2 MolecularWeight: 433.50126

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4.O

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4.O

InChI

InChI=1S/C19H17N3O4S2.H2O/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21;/h1-8,15,18H,9-11H2,(H-,20,23,25,26);1H2