sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H22N2NaO4S+ — CID 23325415

IUPACsodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(C(CO)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1.[Na+]
InChIInChI=1S/C20H22N2O4S.Na/c1-2-13-5-8-17(21-10-13)15(11-23)12-26-16-6-3-14(4-7-16)9-18-19(24)22-20(25)27-18;/h3-8,10,15,18,23H,2,9,11-12H2,1H3,(H,22,24,25);/q;+1
InChIKeyYMBBWHVPEMLUHU-UHFFFAOYSA-N
MW409.46 g/mol
LogP-0.30
Rot. Bonds8

About sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 23325415) has the molecular formula C20H22N2NaO4S+ and a molecular weight of 409.46 g/mol. Its IUPAC name is sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Namesodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID23325415
Molecular FormulaC20H22N2NaO4S+
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Namesodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(C(CO)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1.[Na+]
InChIInChI=1S/C20H22N2O4S.Na/c1-2-13-5-8-17(21-10-13)15(11-23)12-26-16-6-3-14(4-7-16)9-18-19(24)22-20(25)27-18;/h3-8,10,15,18,23H,2,9,11-12H2,1H3,(H,22,24,25);/q;+1
InChIKeyYMBBWHVPEMLUHU-UHFFFAOYSA-N
XLogP-0.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate
CID 126611466
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308111
CID 87897089
CID 87897089
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-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86748815
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
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
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 23325415) is sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(C(CO)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1.[Na+].
What is the InChIKey of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YMBBWHVPEMLUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.Na/c1-2-13-5-8-17(21-10-13)15(11-23)12-26-16-6-3-14(4-7-16)9-18-19(24)22-20(25)27-18;/h3-8,10,15,18,23H,2,9,11-12H2,1H3,(H,22,24,25);/q;+1.
What are the key properties of sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.46 g/mol, XLogP of -0.30, 8 rotatable bonds, 2 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)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).