2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H17Cl3N2O4S — CID 2835862

About 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 2835862) has the molecular formula C18H17Cl3N2O4S and a molecular weight of 463.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 2835862
• Molecular Formula: C18H17Cl3N2O4S
• Molecular Weight: 463.77 g/mol
• Exact Mass: 462.00
• IUPAC Name: 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
• InChI: InChI=1S/C18H17Cl3N2O4S/c1-10-8-28-16-13(22-12(24)7-11-5-3-2-4-6-11)15(25)23(16)14(10)17(26)27-9-18(19,20)21/h2-6,13,16H,7-9H2,1H3,(H,22,24)
• InChIKey: DYSKJEHQMVZZTP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.77
LogP ≤ 5	2.82
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 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 2835862) is 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1.

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

The InChIKey is DYSKJEHQMVZZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O4S/c1-10-8-28-16-13(22-12(24)7-11-5-3-2-4-6-11)15(25)23(16)14(10)17(26)27-9-18(19,20)21/h2-6,13,16H,7-9H2,1H3,(H,22,24).

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

2,2,2-trichloroethyl 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 463.77 g/mol, XLogP of 2.82, 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 3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 2835862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).