2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C18H15Cl3N2O5S — CID 88836509

IUPAC2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C=C1CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N2O5S/c19-18(20,21)9-28-17(27)14-11(7-24)8-29-16-13(15(26)23(14)16)22-12(25)6-10-4-2-1-3-5-10/h1-5,13-14,16H,6,8-9H2,(H,22,25)/t13?,14?,16-/m1/s1
InChIKeyNYIJBJCDHXPJGT-ZBCRRDGASA-N
MW477.75 g/mol
LogP1.67
Rot. Bonds5

About 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 88836509) has the molecular formula C18H15Cl3N2O5S and a molecular weight of 477.75 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID88836509
Molecular FormulaC18H15Cl3N2O5S
Molecular Weight477.75 g/mol
Exact Mass475.98
IUPAC Name2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C=C1CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H15Cl3N2O5S/c19-18(20,21)9-28-17(27)14-11(7-24)8-29-16-13(15(26)23(14)16)22-12(25)6-10-4-2-1-3-5-10/h1-5,13-14,16H,6,8-9H2,(H,22,25)/t13?,14?,16-/m1/s1
InChIKeyNYIJBJCDHXPJGT-ZBCRRDGASA-N
XLogP1.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-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

Related Compounds

2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
2,2,2-trichloroethyl (6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54552865
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
2,2,2-trichloroethyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70361012
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88836924
2,2,2-trichloroethyl (2S,3S,5S,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898463
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 57136407
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70524288

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 88836509) is 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is O=C=C1CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is NYIJBJCDHXPJGT-ZBCRRDGASA-N. The full InChI is InChI=1S/C18H15Cl3N2O5S/c19-18(20,21)9-28-17(27)14-11(7-24)8-29-16-13(15(26)23(14)16)22-12(25)6-10-4-2-1-3-5-10/h1-5,13-14,16H,6,8-9H2,(H,22,25)/t13?,14?,16-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 477.75 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6R)-8-oxo-3-(oxomethylidene)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 88836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).