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

C18H16Cl4N2O4S — CID 12833979

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

2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12833979) has the molecular formula C18H16Cl4N2O4S and a molecular weight of 498.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 12833979
• Molecular Formula: C18H16Cl4N2O4S
• Molecular Weight: 498.22 g/mol
• Exact Mass: 495.96
• IUPAC Name: 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1C=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@H]2S1
• InChI: InChI=1S/C18H16Cl4N2O4S/c1-9-5-12(17(27)28-8-18(20,21)22)24-15(26)14(16(24)29-9)23-13(25)7-10-3-2-4-11(19)6-10/h2-6,9,14,16H,7-8H2,1H3,(H,23,25)/t9?,14?,16-/m1/s1
• InChIKey: FDXNDNHMAJRMFC-PJFWKBENSA-N
• XLogP: 3.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.22
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12833979) is 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-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)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1C=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3cccc(Cl)c3)[C@H]2S1.

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

The InChIKey is FDXNDNHMAJRMFC-PJFWKBENSA-N. The full InChI is InChI=1S/C18H16Cl4N2O4S/c1-9-5-12(17(27)28-8-18(20,21)22)24-15(26)14(16(24)29-9)23-13(25)7-10-3-2-4-11(19)6-10/h2-6,9,14,16H,7-8H2,1H3,(H,23,25)/t9?,14?,16-/m1/s1.

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

2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 498.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6R)-7-[[2-(3-chlorophenyl)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12833979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).