sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate

C22H19N3NaO5S+ — CID 143301207

About sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate

sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate (PubChem CID 143301207) has the molecular formula C22H19N3NaO5S+ and a molecular weight of 460.47 g/mol. Its IUPAC name is sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate
• PubChem CID: 143301207
• Molecular Formula: C22H19N3NaO5S+
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.09
• IUPAC Name: sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate
• SMILES: O=C(O)C1=C(/C=C/C[n+]2ccc(Nc3cccc(C(=O)[O-])c3)cc2)CS[C@@H]2CC(=O)N12.[Na+]
• InChI: InChI=1S/C22H19N3O5S.Na/c26-18-12-19-25(18)20(22(29)30)15(13-31-19)4-2-8-24-9-6-16(7-10-24)23-17-5-1-3-14(11-17)21(27)28;/h1-7,9-11,19H,8,12-13H2,(H2,27,28,29,30);/q;+1/b4-2+;/t19-;/m1./s1
• InChIKey: TYYQHAIVHIIONB-GTGHNOLISA-N
• XLogP: -1.71
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate?

The IUPAC name of sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate (CID 143301207) is sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate.

What is the SMILES notation for sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate?

The canonical SMILES for sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate is O=C(O)C1=C(/C=C/C[n+]2ccc(Nc3cccc(C(=O)[O-])c3)cc2)CS[C@@H]2CC(=O)N12.[Na+].

What is the InChIKey of sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate?

The InChIKey is TYYQHAIVHIIONB-GTGHNOLISA-N. The full InChI is InChI=1S/C22H19N3O5S.Na/c26-18-12-19-25(18)20(22(29)30)15(13-31-19)4-2-8-24-9-6-16(7-10-24)23-17-5-1-3-14(11-17)21(27)28;/h1-7,9-11,19H,8,12-13H2,(H2,27,28,29,30);/q;+1/b4-2+;/t19-;/m1./s1.

What are the key properties of sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate?

sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate has a molecular weight of 460.47 g/mol, XLogP of -1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[1-[(E)-3-[(6R)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-yl]amino]benzoate is sourced from PubChem (CID 143301207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).