8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C₁₃H₁₈N₂O₃S — CID 174494144

About 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 174494144) has the molecular formula C₁₃H₁₈N₂O₃S and a molecular weight of 282.36 g/mol. Its IUPAC name is 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 174494144
• Molecular Formula: C₁₃H₁₈N₂O₃S
• Molecular Weight: 282.36 g/mol
• Exact Mass: 282.10
• IUPAC Name: 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCC1=C(C(=O)O)N2C(=O)C(N=C(C)C)C2SC1
• InChI: InChI=1S/C13H18N2O3S/c1-4-5-8-6-19-12-9(14-7(2)3)11(16)15(12)10(8)13(17)18/h9,12H,4-6H2,1-3H3,(H,17,18)
• InChIKey: JOAFJTQRGZPVGG-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.36
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 174494144) is 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCC1=C(C(=O)O)N2C(=O)C(N=C(C)C)C2SC1.

What is the InChIKey of 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JOAFJTQRGZPVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-5-8-6-19-12-9(14-7(2)3)11(16)15(12)10(8)13(17)18/h9,12H,4-6H2,1-3H3,(H,17,18).

What are the key properties of 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 174494144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174494144 — identifiers, structure, computed properties (public domain)

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