ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione

C21H26N2O4S — CID 144721182

IUPACethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione
SMILESCC.CCc1ccc(C(=O)COc2ccc(C)cc2)nc1.O=C1CSC(=O)N1
InChIInChI=1S/C16H17NO2.C3H3NO2S.C2H6/c1-3-13-6-9-15(17-10-13)16(18)11-19-14-7-4-12(2)5-8-14;5-2-1-7-3(6)4-2;1-2/h4-10H,3,11H2,1-2H3;1H2,(H,4,5,6);1-2H3
InChIKeyWCMNQUAFMYBCDN-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.21
Rot. Bonds5

About ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione

ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione (PubChem CID 144721182) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione
PubChem CID144721182
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione
SMILESCC.CCc1ccc(C(=O)COc2ccc(C)cc2)nc1.O=C1CSC(=O)N1
InChIInChI=1S/C16H17NO2.C3H3NO2S.C2H6/c1-3-13-6-9-15(17-10-13)16(18)11-19-14-7-4-12(2)5-8-14;5-2-1-7-3(6)4-2;1-2/h4-10H,3,11H2,1-2H3;1H2,(H,4,5,6);1-2H3
InChIKeyWCMNQUAFMYBCDN-UHFFFAOYSA-N
XLogP4.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53354338
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 158184143
deuterium monohydride;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-oxopropanoic acid
CID 161028195
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
CID 123651581
5-[[4-[(2Z)-2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 56835831
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 88564884
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-2-methylidene-1,3-thiazolidin-4-one;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione;2-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;2-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]acetic acid;1-[6-[2-[4-[[(5S)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate;1-[6-[2-[4-[[(5R)-5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 159691920
N'-[2-(4-ethylphenoxy)acetyl]-2-(4-methylphenyl)acetohydrazide
CID 9324281
4-[2-(4-ethylphenoxy)acetyl]piperazine-2,6-dione
CID 66085533
ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
CID 58909984
N-cyclopropyl-5-ethylpyridine-2-carboxamide;ethane
CID 166088952
3-[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]propanoic acid
CID 123669247

Frequently Asked Questions

What is the IUPAC name of ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione?
The IUPAC name of ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione (CID 144721182) is ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione.
What is the SMILES notation for ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione?
The canonical SMILES for ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione is CC.CCc1ccc(C(=O)COc2ccc(C)cc2)nc1.O=C1CSC(=O)N1.
What is the InChIKey of ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione?
The InChIKey is WCMNQUAFMYBCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C3H3NO2S.C2H6/c1-3-13-6-9-15(17-10-13)16(18)11-19-14-7-4-12(2)5-8-14;5-2-1-7-3(6)4-2;1-2/h4-10H,3,11H2,1-2H3;1H2,(H,4,5,6);1-2H3.
What are the key properties of ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione?
ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(5-ethyl-2-pyridinyl)-2-(4-methylphenoxy)ethanone;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144721182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).