2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H9Br2Cl3N2O5S — CID 88774939

About 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88774939) has the molecular formula C11H9Br2Cl3N2O5S and a molecular weight of 547.44 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88774939
• Molecular Formula: C11H9Br2Cl3N2O5S
• Molecular Weight: 547.44 g/mol
• Exact Mass: 543.77
• IUPAC Name: 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CNC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)C(Br)S(=O)[C@H]12
• InChI: InChI=1S/C11H9Br2Cl3N2O5S/c12-1-4-6(10(21)23-2-11(14,15)16)18-8(20)5(17-3-19)9(18)24(22)7(4)13/h3,5,7,9H,1-2H2,(H,17,19)/t5?,7?,9-,24?/m1/s1
• InChIKey: GMNZITJREHAHAF-NHYORVMMSA-N
• XLogP: 1.32
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88774939) is 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)C(Br)S(=O)[C@H]12.

What is the InChIKey of 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GMNZITJREHAHAF-NHYORVMMSA-N. The full InChI is InChI=1S/C11H9Br2Cl3N2O5S/c12-1-4-6(10(21)23-2-11(14,15)16)18-8(20)5(17-3-19)9(18)24(22)7(4)13/h3,5,7,9H,1-2H2,(H,17,19)/t5?,7?,9-,24?/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 547.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88774939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).