[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid

C19H21N2O6PS — CID 56947425

IUPAC[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(P(=O)(O)O)C3=O)cc2)nc1
InChIInChI=1S/C19H21N2O6PS/c1-2-13-3-6-15(20-12-13)9-10-27-16-7-4-14(5-8-16)11-17-18(22)21(19(23)29-17)28(24,25)26/h3-8,12,17H,2,9-11H2,1H3,(H2,24,25,26)
InChIKeyHRPAGTAAYVOXKP-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.96
Rot. Bonds8

About [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid

[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid (PubChem CID 56947425) has the molecular formula C19H21N2O6PS and a molecular weight of 436.43 g/mol. Its IUPAC name is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
PubChem CID56947425
Molecular FormulaC19H21N2O6PS
Molecular Weight436.43 g/mol
Exact Mass436.09
IUPAC Name[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(P(=O)(O)O)C3=O)cc2)nc1
InChIInChI=1S/C19H21N2O6PS/c1-2-13-3-6-15(20-12-13)9-10-27-16-7-4-14(5-8-16)11-17-18(22)21(19(23)29-17)28(24,25)26/h3-8,12,17H,2,9-11H2,1H3,(H2,24,25,26)
InChIKeyHRPAGTAAYVOXKP-UHFFFAOYSA-N
XLogP2.96
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid with MolForge

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Related Compounds

3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 58579208
tert-butyl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 56947424
CID 87897089
CID 87897089
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl propyl carbonate
CID 58096445
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]-3-hexadecanoyl-1,3-thiazolidine-2,4-dione
CID 118213329
2-methylpentan-2-yl 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
CID 118213314
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123189296
2-ethyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-methylidene-1,3-thiazole
CID 134240381
[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]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
CID 58579143
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 [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid?
The IUPAC name of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid (CID 56947425) is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid.
What is the SMILES notation for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid?
The canonical SMILES for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid is CCc1ccc(CCOc2ccc(CC3SC(=O)N(P(=O)(O)O)C3=O)cc2)nc1.
What is the InChIKey of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid?
The InChIKey is HRPAGTAAYVOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O6PS/c1-2-13-3-6-15(20-12-13)9-10-27-16-7-4-14(5-8-16)11-17-18(22)21(19(23)29-17)28(24,25)26/h3-8,12,17H,2,9-11H2,1H3,(H2,24,25,26).
What are the key properties of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid?
[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid has a molecular weight of 436.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]phosphonic acid is sourced from PubChem (CID 56947425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).