[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C17H22N2O6S — CID 9003591

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1OCC
InChIInChI=1S/C17H22N2O6S/c1-3-23-13-6-5-12(9-14(13)24-4-2)18-15(20)11-25-16(21)10-19-7-8-26-17(19)22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyWWDYRHPZZOWBHP-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.13
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003591) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003591
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1OCC
InChIInChI=1S/C17H22N2O6S/c1-3-23-13-6-5-12(9-14(13)24-4-2)18-15(20)11-25-16(21)10-19-7-8-26-17(19)22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,20)
InChIKeyWWDYRHPZZOWBHP-UHFFFAOYSA-N
XLogP2.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 24653661
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003458
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003515
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793638
[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672049
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580497
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 42103755

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003591) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is CCOc1ccc(NC(=O)COC(=O)CN2CCSC2=O)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is WWDYRHPZZOWBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-23-13-6-5-12(9-14(13)24-4-2)18-15(20)11-25-16(21)10-19-7-8-26-17(19)22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,20).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 382.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).