sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

C19H17N2NaO4S — CID 53353441

IUPACsodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCCc1ccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)nc1.[Na+]
InChIInChI=1S/C19H18N2O4S.Na/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17;/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24);/q;+1/p-1
InChIKeyCSJLSCCIEWQXHW-UHFFFAOYSA-M
MW392.41 g/mol
LogP0.59
Rot. Bonds7

About sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione

sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (PubChem CID 53353441) has the molecular formula C19H17N2NaO4S and a molecular weight of 392.41 g/mol. Its IUPAC name is sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
PubChem CID53353441
Molecular FormulaC19H17N2NaO4S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Namesodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
SMILESCCc1ccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)nc1.[Na+]
InChIInChI=1S/C19H18N2O4S.Na/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17;/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24);/q;+1/p-1
InChIKeyCSJLSCCIEWQXHW-UHFFFAOYSA-M
XLogP0.59
TPSA87.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The IUPAC name of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione (CID 53353441) is sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione.
What is the SMILES notation for sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The canonical SMILES for sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is CCc1ccc(C(=O)COc2ccc(CC3SC(=O)[N-]C3=O)cc2)nc1.[Na+].
What is the InChIKey of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
The InChIKey is CSJLSCCIEWQXHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2O4S.Na/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17;/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24);/q;+1/p-1.
What are the key properties of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione?
sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione has a molecular weight of 392.41 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione is sourced from PubChem (CID 53353441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).