3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H13NO6S — CID 21138936

About 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21138936) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21138936
• Molecular Formula: C11H13NO6S
• Molecular Weight: 287.29 g/mol
• Exact Mass: 287.05
• IUPAC Name: 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)=C1C(=O)N2C(C(=O)O)=C(CO)CS(=O)(=O)C12
• InChI: InChI=1S/C11H13NO6S/c1-5(2)7-9(14)12-8(11(15)16)6(3-13)4-19(17,18)10(7)12/h10,13H,3-4H2,1-2H3,(H,15,16)
• InChIKey: CBFLZEUHUHDONW-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.29
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21138936) is 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)=C1C(=O)N2C(C(=O)O)=C(CO)CS(=O)(=O)C12.

What is the InChIKey of 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CBFLZEUHUHDONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-5(2)7-9(14)12-8(11(15)16)6(3-13)4-19(17,18)10(7)12/h10,13H,3-4H2,1-2H3,(H,15,16).

What are the key properties of 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21138936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).