[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C17H20N2O5S — CID 8510802

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCOCCNC(=O)COC(=O)c1ccccc1SCc1cc(C)on1
InChIInChI=1S/C17H20N2O5S/c1-12-9-13(19-24-12)11-25-15-6-4-3-5-14(15)17(21)23-10-16(20)18-7-8-22-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyXUCPJNRJUWNBEJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.19
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 8510802) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID8510802
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCOCCNC(=O)COC(=O)c1ccccc1SCc1cc(C)on1
InChIInChI=1S/C17H20N2O5S/c1-12-9-13(19-24-12)11-25-15-6-4-3-5-14(15)17(21)23-10-16(20)18-7-8-22-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyXUCPJNRJUWNBEJ-UHFFFAOYSA-N
XLogP2.19
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511249
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836315
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511008
(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046900
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
(5-acetyl-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510785
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 8510802) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is COCCNC(=O)COC(=O)c1ccccc1SCc1cc(C)on1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is XUCPJNRJUWNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12-9-13(19-24-12)11-25-15-6-4-3-5-14(15)17(21)23-10-16(20)18-7-8-22-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 364.42 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 8510802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).