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

C21H18BrCl3N2O7S — CID 154412988

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

2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154412988) has the molecular formula C21H18BrCl3N2O7S and a molecular weight of 628.71 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154412988
• Molecular Formula: C21H18BrCl3N2O7S
• Molecular Weight: 628.71 g/mol
• Exact Mass: 625.91
• IUPAC Name: 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)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(NC(=O)C(O)c3ccccc3)[C@H]2SC1=CBr
• InChI: InChI=1S/C21H18BrCl3N2O7S/c1-10(28)33-8-12-13(7-22)35-19-14(26-17(30)16(29)11-5-3-2-4-6-11)18(31)27(19)15(12)20(32)34-9-21(23,24)25/h2-7,14,16,19,29H,8-9H2,1H3,(H,26,30)/t14?,16?,19-/m1/s1
• InChIKey: CHVMJKLLGJRHBX-GSQSYGFSSA-N
• XLogP: 3.09
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154412988) is 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)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)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)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(NC(=O)C(O)c3ccccc3)[C@H]2SC1=CBr.

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

The InChIKey is CHVMJKLLGJRHBX-GSQSYGFSSA-N. The full InChI is InChI=1S/C21H18BrCl3N2O7S/c1-10(28)33-8-12-13(7-22)35-19-14(26-17(30)16(29)11-5-3-2-4-6-11)18(31)27(19)15(12)20(32)34-9-21(23,24)25/h2-7,14,16,19,29H,8-9H2,1H3,(H,26,30)/t14?,16?,19-/m1/s1.

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

2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 628.71 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154412988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).