[(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride

C14H19BrCl4N2O4S2 — CID 22790675

About [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride

[(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride (PubChem CID 22790675) has the molecular formula C14H19BrCl4N2O4S2 and a molecular weight of 565.17 g/mol. Its IUPAC name is [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride.

Molecular Properties

• Compound Name: [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride
• PubChem CID: 22790675
• Molecular Formula: C14H19BrCl4N2O4S2
• Molecular Weight: 565.17 g/mol
• Exact Mass: 561.87
• IUPAC Name: [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride
• SMILES: CC[S+](Br)[C@]1(NC(C)=O)C(=O)N2[C@@H](C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S[C@@H]21.[Cl-]
• InChI: InChI=1S/C14H18BrCl3N2O4S2.ClH/c1-5-26(15)14(19-7(2)21)10(23)20-8(12(3,4)25-11(14)20)9(22)24-6-13(16,17)18;/h8,11H,5-6H2,1-4H3;1H/t8-,11+,14+,26?;/m0./s1
• InChIKey: HFNYIDVDNUHULS-AHVHKGDPSA-N
• XLogP: -0.25
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.17
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride?

The IUPAC name of [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride (CID 22790675) is [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride.

What is the SMILES notation for [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride?

The canonical SMILES for [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride is CC[S+](Br)[C@]1(NC(C)=O)C(=O)N2[C@@H](C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S[C@@H]21.[Cl-].

What is the InChIKey of [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride?

The InChIKey is HFNYIDVDNUHULS-AHVHKGDPSA-N. The full InChI is InChI=1S/C14H18BrCl3N2O4S2.ClH/c1-5-26(15)14(19-7(2)21)10(23)20-8(12(3,4)25-11(14)20)9(22)24-6-13(16,17)18;/h8,11H,5-6H2,1-4H3;1H/t8-,11+,14+,26?;/m0./s1.

What are the key properties of [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride?

[(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride has a molecular weight of 565.17 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,6R)-6-acetamido-3,3-dimethyl-7-oxo-2-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-bromo-ethylsulfanium chloride is sourced from PubChem (CID 22790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).