5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H24N2O5S — CID 130308111

IUPAC5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(C)O)nc1
InChIInChI=1S/C21H24N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,13,18-19,24H,3,10,12H2,1-2H3,(H,23,25,26)/t13?,18-,19?/m1/s1
InChIKeyMTEHZKOKZJWGFR-HRJVKACCSA-N
MW416.50 g/mol
LogP3.01
Rot. Bonds9

About 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 130308111) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID130308111
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(C)O)nc1
InChIInChI=1S/C21H24N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,13,18-19,24H,3,10,12H2,1-2H3,(H,23,25,26)/t13?,18-,19?/m1/s1
InChIKeyMTEHZKOKZJWGFR-HRJVKACCSA-N
XLogP3.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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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
sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23325415
methyl (3S)-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3-(5-ethyl-2-pyridinyl)butanoate
CID 126611466
CID 87897089
CID 87897089
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[(2Z)-2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 56835831
5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86748815
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-iminoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 88564884
(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
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 130308111) is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc([C@@H](COc2ccc(CC3SC(=O)NC3=O)cc2)OC(C)O)nc1.
What is the InChIKey of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MTEHZKOKZJWGFR-HRJVKACCSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-14-6-9-17(22-11-14)18(28-13(2)24)12-27-16-7-4-15(5-8-16)10-19-20(25)23-21(26)29-19/h4-9,11,13,18-19,24H,3,10,12H2,1-2H3,(H,23,25,26)/t13?,18-,19?/m1/s1.
What are the key properties of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130308111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).