tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

C24H28N2O5S — CID 56947424

IUPACtert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)OC(C)(C)C)C3=O)cc2)nc1
InChIInChI=1S/C24H28N2O5S/c1-5-16-6-9-18(25-15-16)12-13-30-19-10-7-17(8-11-19)14-20-21(27)26(23(29)32-20)22(28)31-24(2,3)4/h6-11,15,20H,5,12-14H2,1-4H3
InChIKeySDOJNOWHHQINDT-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (PubChem CID 56947424) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
PubChem CID56947424
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)OC(C)(C)C)C3=O)cc2)nc1
InChIInChI=1S/C24H28N2O5S/c1-5-16-6-9-18(25-15-16)12-13-30-19-10-7-17(8-11-19)14-20-21(27)26(23(29)32-20)22(28)31-24(2,3)4/h6-11,15,20H,5,12-14H2,1-4H3
InChIKeySDOJNOWHHQINDT-UHFFFAOYSA-N
XLogP4.81
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 118213314
3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58579208
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
CID 118213329
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-(2-methylpentanoyl)-1,3-thiazolidine-2,4-dione
CID 58579210
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
CID 56947425
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl propyl carbonate
CID 58096445
CID 87897089
CID 87897089
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate
CID 58096905
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
CID 58579143
S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate
CID 130308129
bis[2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]methanone
CID 175486139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (CID 56947424) is tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is CCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)OC(C)(C)C)C3=O)cc2)nc1.
What is the InChIKey of tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is SDOJNOWHHQINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-16-6-9-18(25-15-16)12-13-30-19-10-7-17(8-11-19)14-20-21(27)26(23(29)32-20)22(28)31-24(2,3)4/h6-11,15,20H,5,12-14H2,1-4H3.
What are the key properties of tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 56947424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).