1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate

C22H24N2O5S — CID 19391008

IUPAC1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1
InChIInChI=1S/C22H24N2O5S/c1-3-20(25)29-14(2)16-6-7-17(23-13-16)10-11-28-18-8-4-15(5-9-18)12-19-21(26)30-22(27)24-19/h4-9,13-14,19H,3,10-12H2,1-2H3,(H,24,27)
InChIKeyJSHBTYGZQWWFDR-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.61
Rot. Bonds9

About 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate

1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate (PubChem CID 19391008) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate.

Molecular Properties

Compound Name1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
PubChem CID19391008
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
SMILESCCC(=O)OC(C)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1
InChIInChI=1S/C22H24N2O5S/c1-3-20(25)29-14(2)16-6-7-17(23-13-16)10-11-28-18-8-4-15(5-9-18)12-19-21(26)30-22(27)24-19/h4-9,13-14,19H,3,10-12H2,1-2H3,(H,24,27)
InChIKeyJSHBTYGZQWWFDR-UHFFFAOYSA-N
XLogP3.61
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.61
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

1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 19391007
1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 118430002
4-[[4-[2-[6-(hydroxymethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 70203832
1-[6-[2-[4-(3-formamido-2-methylsulfanyl-3-oxopropyl)phenoxy]ethyl]-3-pyridinyl]ethyl propanoate
CID 144721223
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 144936621
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
4-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 18687654
4-[(4-methoxyphenyl)methyl]-1,3-thiazolidine-2,5-dione
CID 68809970
4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 19013435
4-[[4-[2-(5-ethyl-4-phenyl-1,3-oxazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 21290081
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The IUPAC name of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate (CID 19391008) is 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate.
What is the SMILES notation for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The canonical SMILES for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate is CCC(=O)OC(C)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1.
What is the InChIKey of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
The InChIKey is JSHBTYGZQWWFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-20(25)29-14(2)16-6-7-17(23-13-16)10-11-28-18-8-4-15(5-9-18)12-19-21(26)30-22(27)24-19/h4-9,13-14,19H,3,10-12H2,1-2H3,(H,24,27).
What are the key properties of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate?
1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate has a molecular weight of 428.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl propanoate is sourced from PubChem (CID 19391008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).