sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H13N2NaO5S2 — CID 101186229

About sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 101186229) has the molecular formula C19H13N2NaO5S2 and a molecular weight of 436.45 g/mol. Its IUPAC name is sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 101186229
• Molecular Formula: C19H13N2NaO5S2
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.02
• IUPAC Name: sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C([O-])C1=C(Sc2ccccc2)CS(=O)(=O)[C@@H]2/C(=C/c3ccccn3)C(=O)N12.[Na+]
• InChI: InChI=1S/C19H14N2O5S2.Na/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-28(18,25)26)27-13-7-2-1-3-8-13;/h1-10,18H,11H2,(H,23,24);/q;+1/p-1/b14-10+;/t18-;/m1./s1
• InChIKey: GCDVDKGUTLWSLO-ZBDKQMCHSA-M
• XLogP: -2.18
• TPSA: 107.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 101186229) is sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C([O-])C1=C(Sc2ccccc2)CS(=O)(=O)[C@@H]2/C(=C/c3ccccn3)C(=O)N12.[Na+].

What is the InChIKey of sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GCDVDKGUTLWSLO-ZBDKQMCHSA-M. The full InChI is InChI=1S/C19H14N2O5S2.Na/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-28(18,25)26)27-13-7-2-1-3-8-13;/h1-10,18H,11H2,(H,23,24);/q;+1/p-1/b14-10+;/t18-;/m1./s1.

What are the key properties of sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 436.45 g/mol, XLogP of -2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 101186229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).