(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H14N2O6S — CID 91242876

About (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91242876) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 91242876
• Molecular Formula: C15H14N2O6S
• Molecular Weight: 350.35 g/mol
• Exact Mass: 350.06
• IUPAC Name: (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)C(=C(C=O)c3ccccn3)[C@H]2S1(=O)=O
• InChI: InChI=1S/C15H14N2O6S/c1-15(2)11(14(20)21)17-12(19)10(13(17)24(15,22)23)8(7-18)9-5-3-4-6-16-9/h3-7,11,13H,1-2H3,(H,20,21)/t11-,13+/m0/s1
• InChIKey: KLPGHRWNWOFQNZ-WCQYABFASA-N
• XLogP: -0.14
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.35
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91242876) is (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)C(=C(C=O)c3ccccn3)[C@H]2S1(=O)=O.

What is the InChIKey of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is KLPGHRWNWOFQNZ-WCQYABFASA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-15(2)11(14(20)21)17-12(19)10(13(17)24(15,22)23)8(7-18)9-5-3-4-6-16-9/h3-7,11,13H,1-2H3,(H,20,21)/t11-,13+/m0/s1.

What are the key properties of (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91242876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).