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

C19H16Cl4N2O6S — CID 54383317

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

2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54383317) has the molecular formula C19H16Cl4N2O6S and a molecular weight of 542.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54383317
• Molecular Formula: C19H16Cl4N2O6S
• Molecular Weight: 542.22 g/mol
• Exact Mass: 539.95
• IUPAC Name: 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2SC1
• InChI: InChI=1S/C19H16Cl4N2O6S/c1-9(26)30-6-11-7-32-17-13(24-15(27)10-2-4-12(20)5-3-10)16(28)25(17)14(11)18(29)31-8-19(21,22)23/h2-5,13,17H,6-8H2,1H3,(H,24,27)/t13-,17-/m1/s1
• InChIKey: VBMFUVREMYDROL-CXAGYDPISA-N
• XLogP: 3.08
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.22
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54383317) is 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2SC1.

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

The InChIKey is VBMFUVREMYDROL-CXAGYDPISA-N. The full InChI is InChI=1S/C19H16Cl4N2O6S/c1-9(26)30-6-11-7-32-17-13(24-15(27)10-2-4-12(20)5-3-10)16(28)25(17)14(11)18(29)31-8-19(21,22)23/h2-5,13,17H,6-8H2,1H3,(H,24,27)/t13-,17-/m1/s1.

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

2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.22 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54383317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).