2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H15Cl3N2O3S2 — CID 131711257

IUPAC2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCC(=S)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]12
InChIInChI=1S/C13H15Cl3N2O3S2/c1-3-8(22)17-9-10(19)18-7(4-6(2)23-11(9)18)12(20)21-5-13(14,15)16/h4,6,9,11H,3,5H2,1-2H3,(H,17,22)/t6?,9?,11-/m1/s1
InChIKeyMLIQOSONXNDEJW-PPACVUAOSA-N
MW417.77 g/mol
LogP2.78
Rot. Bonds4

About 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131711257) has the molecular formula C13H15Cl3N2O3S2 and a molecular weight of 417.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID131711257
Molecular FormulaC13H15Cl3N2O3S2
Molecular Weight417.77 g/mol
Exact Mass415.96
IUPAC Name2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCC(=S)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]12
InChIInChI=1S/C13H15Cl3N2O3S2/c1-3-8(22)17-9-10(19)18-7(4-6(2)23-11(9)18)12(20)21-5-13(14,15)16/h4,6,9,11H,3,5H2,1-2H3,(H,17,22)/t6?,9?,11-/m1/s1
InChIKeyMLIQOSONXNDEJW-PPACVUAOSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131711257) is 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(=S)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=CC(C)S[C@H]12.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MLIQOSONXNDEJW-PPACVUAOSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3S2/c1-3-8(22)17-9-10(19)18-7(4-6(2)23-11(9)18)12(20)21-5-13(14,15)16/h4,6,9,11H,3,5H2,1-2H3,(H,17,22)/t6?,9?,11-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 417.77 g/mol, XLogP of 2.78, 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 (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131711257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).