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

C25H21Cl3N2O6S2 — CID 88823382

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

2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 88823382) has the molecular formula C25H21Cl3N2O6S2 and a molecular weight of 615.94 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 88823382
• Molecular Formula: C25H21Cl3N2O6S2
• Molecular Weight: 615.94 g/mol
• Exact Mass: 613.99
• IUPAC Name: 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(CSC(=O)c3ccccc3)=CS[C@H]12
• InChI: InChI=1S/C25H21Cl3N2O6S2/c26-25(27,28)14-36-23(33)20-16(13-38-24(34)15-7-3-1-4-8-15)12-37-22-19(21(32)30(20)22)29-18(31)11-35-17-9-5-2-6-10-17/h1-10,12,19-20,22H,11,13-14H2,(H,29,31)/t19?,20?,22-/m1/s1
• InChIKey: VXUGODXISBJBFX-QETWGEEDSA-N
• XLogP: 4.20
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.94
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 88823382) is 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(CSC(=O)c3ccccc3)=CS[C@H]12.

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

The InChIKey is VXUGODXISBJBFX-QETWGEEDSA-N. The full InChI is InChI=1S/C25H21Cl3N2O6S2/c26-25(27,28)14-36-23(33)20-16(13-38-24(34)15-7-3-1-4-8-15)12-37-22-19(21(32)30(20)22)29-18(31)11-35-17-9-5-2-6-10-17/h1-10,12,19-20,22H,11,13-14H2,(H,29,31)/t19?,20?,22-/m1/s1.

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

2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 615.94 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-3-(benzoylsulfanylmethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 88823382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).