2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

C19H19Cl3N2O7S2 — CID 88808443

About 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88808443) has the molecular formula C19H19Cl3N2O7S2 and a molecular weight of 557.86 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• PubChem CID: 88808443
• Molecular Formula: C19H19Cl3N2O7S2
• Molecular Weight: 557.86 g/mol
• Exact Mass: 555.97
• IUPAC Name: 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• SMILES: CC(=O)SSC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OCC(Cl)(Cl)Cl)=C(C)O
• InChI: InChI=1S/C19H19Cl3N2O7S2/c1-10(25)15(18(29)31-9-19(20,21)22)24-16(28)14(17(24)33-32-11(2)26)23-13(27)8-30-12-6-4-3-5-7-12/h3-7,14,17,25H,8-9H2,1-2H3,(H,23,27)
• InChIKey: OQTJZHHJBRHZMX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.86
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The IUPAC name of 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (CID 88808443) is 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is CC(=O)SSC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OCC(Cl)(Cl)Cl)=C(C)O.

What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The InChIKey is OQTJZHHJBRHZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O7S2/c1-10(25)15(18(29)31-9-19(20,21)22)24-16(28)14(17(24)33-32-11(2)26)23-13(27)8-30-12-6-4-3-5-7-12/h3-7,14,17,25H,8-9H2,1-2H3,(H,23,27).

What are the key properties of 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 557.86 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[2-(acetyldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).