2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C12H13Cl3N2O5S — CID 22797986

IUPAC2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@H]2C(NC(C)=O)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O5S/c1-5-3-23(21)10-7(16-6(2)18)9(19)17(10)8(5)11(20)22-4-12(13,14)15/h7-8,10H,1,3-4H2,2H3,(H,16,18)/t7?,8?,10-,23?/m0/s1
InChIKeyJSUYCRZBCDKOOZ-JELJEECRSA-N
MW403.67 g/mol
LogP0.26
Rot. Bonds3

About 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22797986) has the molecular formula C12H13Cl3N2O5S and a molecular weight of 403.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID22797986
Molecular FormulaC12H13Cl3N2O5S
Molecular Weight403.67 g/mol
Exact Mass401.96
IUPAC Name2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@H]2C(NC(C)=O)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl3N2O5S/c1-5-3-23(21)10-7(16-6(2)18)9(19)17(10)8(5)11(20)22-4-12(13,14)15/h7-8,10H,1,3-4H2,2H3,(H,16,18)/t7?,8?,10-,23?/m0/s1
InChIKeyJSUYCRZBCDKOOZ-JELJEECRSA-N
XLogP0.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22797986) is 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@H]2C(NC(C)=O)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is JSUYCRZBCDKOOZ-JELJEECRSA-N. The full InChI is InChI=1S/C12H13Cl3N2O5S/c1-5-3-23(21)10-7(16-6(2)18)9(19)17(10)8(5)11(20)22-4-12(13,14)15/h7-8,10H,1,3-4H2,2H3,(H,16,18)/t7?,8?,10-,23?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 403.67 g/mol, XLogP of 0.26, 3 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-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22797986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).