2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H10BrCl3N2O5S — CID 88738721

IUPAC2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CNC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)CS(=O)[C@H]12
InChIInChI=1S/C11H10BrCl3N2O5S/c12-1-5-2-23(21)9-6(16-4-18)8(19)17(9)7(5)10(20)22-3-11(13,14)15/h4,6,9H,1-3H2,(H,16,18)/t6?,9-,23?/m1/s1
InChIKeyBTWYSOWQKIFEDT-RBRGQORWSA-N
MW468.54 g/mol
LogP0.59
Rot. Bonds5

About 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88738721) has the molecular formula C11H10BrCl3N2O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88738721
Molecular FormulaC11H10BrCl3N2O5S
Molecular Weight468.54 g/mol
Exact Mass465.86
IUPAC Name2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CNC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)CS(=O)[C@H]12
InChIInChI=1S/C11H10BrCl3N2O5S/c12-1-5-2-23(21)9-6(16-4-18)8(19)17(9)7(5)10(20)22-3-11(13,14)15/h4,6,9H,1-3H2,(H,16,18)/t6?,9-,23?/m1/s1
InChIKeyBTWYSOWQKIFEDT-RBRGQORWSA-N
XLogP0.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54003467
2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88774939
2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595345
2,2,2-trichloroethyl (6S)-3-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70614773
trimethylsilyl (6S)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809790
(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67843057
(5S,6R,7R)-7-formamido-5,8-dioxo-3-(pyridin-4-ylsulfanylmethyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88747757
2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513608
2,2,2-trichloroethyl (6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615274
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
2,2,2-trichloroethyl (6S)-3-acetyloxy-4-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595342
tert-butyl (6R,7R)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 45113000

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88738721) is 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CNC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C(CBr)CS(=O)[C@H]12.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BTWYSOWQKIFEDT-RBRGQORWSA-N. The full InChI is InChI=1S/C11H10BrCl3N2O5S/c12-1-5-2-23(21)9-6(16-4-18)8(19)17(9)7(5)10(20)22-3-11(13,14)15/h4,6,9H,1-3H2,(H,16,18)/t6?,9-,23?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6R)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 0.59, 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)-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88738721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).