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

C17H15Cl3N2O5S — CID 54316830

IUPAC2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(=O)CS[C@@H]12
InChIInChI=1S/C17H15Cl3N2O5S/c18-17(19,20)8-27-16(26)13-10(23)7-28-15-12(14(25)22(13)15)21-11(24)6-9-4-2-1-3-5-9/h1-5,12-13,15H,6-8H2,(H,21,24)/t12?,13?,15-/m0/s1
InChIKeySOUQLWFWOSMCPJ-PIMMBPRGSA-N
MW465.74 g/mol
LogP1.48
Rot. Bonds5

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

2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 54316830) has the molecular formula C17H15Cl3N2O5S and a molecular weight of 465.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID54316830
Molecular FormulaC17H15Cl3N2O5S
Molecular Weight465.74 g/mol
Exact Mass463.98
IUPAC Name2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(=O)CS[C@@H]12
InChIInChI=1S/C17H15Cl3N2O5S/c18-17(19,20)8-27-16(26)13-10(23)7-28-15-12(14(25)22(13)15)21-11(24)6-9-4-2-1-3-5-9/h1-5,12-13,15H,6-8H2,(H,21,24)/t12?,13?,15-/m0/s1
InChIKeySOUQLWFWOSMCPJ-PIMMBPRGSA-N
XLogP1.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
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
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
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88843256
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 54316830) is 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(=O)CS[C@@H]12.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is SOUQLWFWOSMCPJ-PIMMBPRGSA-N. The full InChI is InChI=1S/C17H15Cl3N2O5S/c18-17(19,20)8-27-16(26)13-10(23)7-28-15-12(14(25)22(13)15)21-11(24)6-9-4-2-1-3-5-9/h1-5,12-13,15H,6-8H2,(H,21,24)/t12?,13?,15-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 465.74 g/mol, XLogP of 1.48, 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 (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 54316830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).