(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C₁₃H₁₁N₃O₄S — CID 71314127

About (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71314127) has the molecular formula C₁₃H₁₁N₃O₄S and a molecular weight of 305.31 g/mol. Its IUPAC name is (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 71314127
• Molecular Formula: C₁₃H₁₁N₃O₄S
• Molecular Weight: 305.31 g/mol
• Exact Mass: 305.05
• IUPAC Name: (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=CS[C@@H]2C(=Cc3cnc4n3CCOC4)C(=O)N12
• InChI: InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/t12-/m1/s1
• InChIKey: MTRYCRPKNWRHLE-GFCCVEGCSA-N
• XLogP: 0.64
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.31
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 71314127) is (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CS[C@@H]2C(=Cc3cnc4n3CCOC4)C(=O)N12.

What is the InChIKey of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MTRYCRPKNWRHLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/t12-/m1/s1.

What are the key properties of (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 71314127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71314127 — identifiers, structure, computed properties (public domain)

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