[(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H16Br2N2O4S — CID 174275564

About [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 174275564) has the molecular formula C17H16Br2N2O4S and a molecular weight of 504.20 g/mol. Its IUPAC name is [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 174275564
• Molecular Formula: C17H16Br2N2O4S
• Molecular Weight: 504.20 g/mol
• Exact Mass: 501.92
• IUPAC Name: [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NOC(=O)C1=C(CCBr)C(Br)SC2CC(=O)N12
• InChI: InChI=1S/C17H16Br2N2O4S/c18-7-6-11-15(21-13(23)9-14(21)26-16(11)19)17(24)25-20-12(22)8-10-4-2-1-3-5-10/h1-5,14,16H,6-9H2,(H,20,22)
• InChIKey: QKGITHXMRZDFKE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.20
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 174275564) is [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NOC(=O)C1=C(CCBr)C(Br)SC2CC(=O)N12.

What is the InChIKey of [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QKGITHXMRZDFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4S/c18-7-6-11-15(21-13(23)9-14(21)26-16(11)19)17(24)25-20-12(22)8-10-4-2-1-3-5-10/h1-5,14,16H,6-9H2,(H,20,22).

What are the key properties of [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.20 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-phenylacetyl)amino] 4-bromo-3-(2-bromoethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 174275564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).