[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C21H21ClN2O7S — CID 18594480

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC[C@@]1(O)CS[C@H]2C(N3C(=O)CCCC3=O)C(=O)N2C1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O7S/c1-21(30)10-32-19-16(23-14(26)3-2-4-15(23)27)18(28)24(19)17(21)20(29)31-9-13(25)11-5-7-12(22)8-6-11/h5-8,16-17,19,30H,2-4,9-10H2,1H3/t16?,17?,19-,21+/m0/s1
InChIKeyFKERXTJGJFQRJY-NTFRLBIZSA-N
MW480.93 g/mol
LogP1.01
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 18594480) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID18594480
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC[C@@]1(O)CS[C@H]2C(N3C(=O)CCCC3=O)C(=O)N2C1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O7S/c1-21(30)10-32-19-16(23-14(26)3-2-4-15(23)27)18(28)24(19)17(21)20(29)31-9-13(25)11-5-7-12(22)8-6-11/h5-8,16-17,19,30H,2-4,9-10H2,1H3/t16?,17?,19-,21+/m0/s1
InChIKeyFKERXTJGJFQRJY-NTFRLBIZSA-N
XLogP1.01
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 18594480) is [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C[C@@]1(O)CS[C@H]2C(N3C(=O)CCCC3=O)C(=O)N2C1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is FKERXTJGJFQRJY-NTFRLBIZSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-21(30)10-32-19-16(23-14(26)3-2-4-15(23)27)18(28)24(19)17(21)20(29)31-9-13(25)11-5-7-12(22)8-6-11/h5-8,16-17,19,30H,2-4,9-10H2,1H3/t16?,17?,19-,21+/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 480.93 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (3S,6S)-7-(2,6-dioxopiperidin-1-yl)-3-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 18594480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).