sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H12N3NaO7S — CID 23692178

About sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23692178) has the molecular formula C12H12N3NaO7S and a molecular weight of 365.30 g/mol. Its IUPAC name is sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23692178
• Molecular Formula: C12H12N3NaO7S
• Molecular Weight: 365.30 g/mol
• Exact Mass: 365.03
• IUPAC Name: sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@]1(/C=N/OCc2ccno2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
• InChI: InChI=1S/C12H13N3O7S.Na/c1-12(6-14-21-5-7-2-3-13-22-7)10(11(17)18)15-8(16)4-9(15)23(12,19)20;/h2-3,6,9-10H,4-5H2,1H3,(H,17,18);/q;+1/p-1/b14-6+;/t9-,10+,12+;/m1./s1
• InChIKey: ONQIWKQQEJDEGH-JULSJEQASA-M
• XLogP: -4.95
• TPSA: 142.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.30
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23692178) is sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(/C=N/OCc2ccno2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].

What is the InChIKey of sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ONQIWKQQEJDEGH-JULSJEQASA-M. The full InChI is InChI=1S/C12H13N3O7S.Na/c1-12(6-14-21-5-7-2-3-13-22-7)10(11(17)18)15-8(16)4-9(15)23(12,19)20;/h2-3,6,9-10H,4-5H2,1H3,(H,17,18);/q;+1/p-1/b14-6+;/t9-,10+,12+;/m1./s1.

What are the key properties of sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 365.30 g/mol, XLogP of -4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23692178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).