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

C11H11Cl3N2O5S — CID 54003467

IUPAC2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC=O)[C@@H]2S(=O)C1
InChIInChI=1S/C11H11Cl3N2O5S/c1-5-2-22(20)9-6(15-4-17)8(18)16(9)7(5)10(19)21-3-11(12,13)14/h4,6,9H,2-3H2,1H3,(H,15,17)/t6?,9-,22?/m0/s1
InChIKeyKNFXYEDIDAFTDP-BKGQXJTLSA-N
MW389.64 g/mol
LogP0.22
Rot. Bonds4

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

2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54003467) has the molecular formula C11H11Cl3N2O5S and a molecular weight of 389.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54003467
Molecular FormulaC11H11Cl3N2O5S
Molecular Weight389.64 g/mol
Exact Mass387.95
IUPAC Name2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC=O)[C@@H]2S(=O)C1
InChIInChI=1S/C11H11Cl3N2O5S/c1-5-2-22(20)9-6(15-4-17)8(18)16(9)7(5)10(19)21-3-11(12,13)14/h4,6,9H,2-3H2,1H3,(H,15,17)/t6?,9-,22?/m0/s1
InChIKeyKNFXYEDIDAFTDP-BKGQXJTLSA-N
XLogP0.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 50.22
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'}

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Related Compounds

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
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-hydroxy-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70614773
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 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)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513608
(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56630216
(4-nitrophenyl)methyl (6R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559791
tert-butyl (6S)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22821363
(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
3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228420
(6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13228421

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 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) is 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-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 (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-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)[C@@H]2S(=O)C1.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KNFXYEDIDAFTDP-BKGQXJTLSA-N. The full InChI is InChI=1S/C11H11Cl3N2O5S/c1-5-2-22(20)9-6(15-4-17)8(18)16(9)7(5)10(19)21-3-11(12,13)14/h4,6,9H,2-3H2,1H3,(H,15,17)/t6?,9-,22?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 389.64 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54003467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).