2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H17Cl3N2O6S — CID 12785010

About 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12785010) has the molecular formula C19H17Cl3N2O6S and a molecular weight of 507.78 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 12785010
• Molecular Formula: C19H17Cl3N2O6S
• Molecular Weight: 507.78 g/mol
• Exact Mass: 505.99
• IUPAC Name: 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C1C(C)=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)COc3ccccc3)C2S1=O
• InChI: InChI=1S/C19H17Cl3N2O6S/c1-10-11(2)31(28)17-14(23-13(25)8-29-12-6-4-3-5-7-12)16(26)24(17)15(10)18(27)30-9-19(20,21)22/h3-7,14,17H,2,8-9H2,1H3,(H,23,25)
• InChIKey: LPGUMCIQDKLRIK-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.78
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12785010) is 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C1C(C)=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)COc3ccccc3)C2S1=O.

What is the InChIKey of 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LPGUMCIQDKLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O6S/c1-10-11(2)31(28)17-14(23-13(25)8-29-12-6-4-3-5-7-12)16(26)24(17)15(10)18(27)30-9-19(20,21)22/h3-7,14,17H,2,8-9H2,1H3,(H,23,25).

What are the key properties of 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 507.78 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 3-methyl-4-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12785010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).