7-[(2-azanyl-2-phenyl-ethanoyl)amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-oxidanylbenzoate; hydrate

Systemtic Name: 7-[(2-azanyl-2-phenyl-ethanoyl)amino]-3-chloranyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-oxidanylbenzoate; hydrate Openeye Name: 7-[(2-amino-2-phenyl-acetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-hydroxybenzoate; hydrate CAS Name: 7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-hydroxybenzoate; hydrate IUPAC Name: 7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-hydroxybenzoate; hydrate Traditional Name: 7-[(2-amino-2-phenyl-acetyl)amino]-3-chloro-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 4-hydroxybenzoate; hydrate Formula: C22H21ClN3O8S- MolecularWeight: 522.93544

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl.C1=CC(=CC=C1C(=O)[O-])O.O

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl.C1=CC(=CC=C1C(=O)[O-])O.O

InChI

InChI=1S/C15H14ClN3O4S.C7H6O3.H2O/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10;/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23);1-4,8H,(H,9,10);1H2/p-1