sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane

C14H14N3NaO4S — CID 172873056

About sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane

sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane (PubChem CID 172873056) has the molecular formula C14H14N3NaO4S and a molecular weight of 343.34 g/mol. Its IUPAC name is sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane.

Molecular Properties

• Compound Name: sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane
• PubChem CID: 172873056
• Molecular Formula: C14H14N3NaO4S
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.06
• IUPAC Name: sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane
• SMILES: C.O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12.[Na+]
• InChI: InChI=1S/C13H11N3O4S.CH4.Na/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7;;/h3-4,6,12H,1-2,5H2,(H,18,19);1H4;/q;;+1/p-1/b8-3-;;/t12-;;/m1../s1
• InChIKey: LYEGLJGBFKFPBC-UVEQJXRBSA-M
• XLogP: -3.06
• TPSA: 87.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	-3.06
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;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane?

The IUPAC name of sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane (CID 172873056) is sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane.

What is the SMILES notation for sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane?

The canonical SMILES for sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane is C.O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12.[Na+].

What is the InChIKey of sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane?

The InChIKey is LYEGLJGBFKFPBC-UVEQJXRBSA-M. The full InChI is InChI=1S/C13H11N3O4S.CH4.Na/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7;;/h3-4,6,12H,1-2,5H2,(H,18,19);1H4;/q;;+1/p-1/b8-3-;;/t12-;;/m1../s1.

What are the key properties of sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane?

sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane has a molecular weight of 343.34 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;methane is sourced from PubChem (CID 172873056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).