2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H19Cl3N2O7S — CID 70540899

About 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70540899) has the molecular formula C21H19Cl3N2O7S and a molecular weight of 549.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70540899
• Molecular Formula: C21H19Cl3N2O7S
• Molecular Weight: 549.82 g/mol
• Exact Mass: 548.00
• IUPAC Name: 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)O/C=C1/S[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1C
• InChI: InChI=1S/C21H19Cl3N2O7S/c1-11-14(8-31-12(2)27)34-19-16(25-15(28)9-32-13-6-4-3-5-7-13)18(29)26(19)17(11)20(30)33-10-21(22,23)24/h3-8,16,19H,9-10H2,1-2H3,(H,25,28)/b14-8+/t16?,19-/m1/s1
• InChIKey: CESNZIFBIVGEBG-AHEUADIOSA-N
• XLogP: 3.06
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.82
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70540899) is 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)O/C=C1/S[C@@H]2C(NC(=O)COc3ccccc3)C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1C.

What is the InChIKey of 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CESNZIFBIVGEBG-AHEUADIOSA-N. The full InChI is InChI=1S/C21H19Cl3N2O7S/c1-11-14(8-31-12(2)27)34-19-16(25-15(28)9-32-13-6-4-3-5-7-13)18(29)26(19)17(11)20(30)33-10-21(22,23)24/h3-8,16,19H,9-10H2,1-2H3,(H,25,28)/b14-8+/t16?,19-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.82 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70540899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).