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

C12H13Cl3N2O5S — CID 70634434

IUPAC2,2,2-trichloroethyl (6R)-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?/m1/s1
InChIKeyJSUYCRZBCDKOOZ-RBZJIOKKSA-N
MW403.67 g/mol
LogP0.26
Rot. Bonds3

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

2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70634434) has the molecular formula C12H13Cl3N2O5S and a molecular weight of 403.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID70634434
Molecular FormulaC12H13Cl3N2O5S
Molecular Weight403.67 g/mol
Exact Mass401.96
IUPAC Name2,2,2-trichloroethyl (6R)-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?/m1/s1
InChIKeyJSUYCRZBCDKOOZ-RBZJIOKKSA-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'}

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Related Compounds

2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22797986
2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70634549
(4-nitrophenyl)methyl (6S)-3-methylidene-7-[[2-(4-nitrophenyl)acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798033
[2-(4-bromophenyl)-2-oxoethyl] (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798009
(2R,5S,6R,7R)-3-methylidene-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56607412
(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798026
(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 42560337
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70603790
(4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798027
(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 149253406
2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610246
2,2,2-trichloroethyl 2,2-dimethyl-3-methylidenecyclobutane-1-carboxylate
CID 165056573

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-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 (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70634434) is 2,2,2-trichloroethyl (6R)-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 (6R)-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 (6R)-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 (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is JSUYCRZBCDKOOZ-RBZJIOKKSA-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?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
2,2,2-trichloroethyl (6R)-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 (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70634434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).