5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one

C37H38N4O8S2 — CID 123661828

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
SMILESCCc1ccc(C(O)COc2ccc(CC3SC(O)N(Cc4ccc(C(=O)COc5ccc(CC6SC(O)NC6=O)cc5)nc4)C3=O)cc2)nc1
InChIInChI=1S/C37H38N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,30,32-33,36-37,42,46-47H,2,15-16,19-21H2,1H3,(H,40,44)
InChIKeyYVLYOGPCEFSFIK-UHFFFAOYSA-N
MW730.87 g/mol
LogP3.43
Rot. Bonds15

About 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 123661828) has the molecular formula C37H38N4O8S2 and a molecular weight of 730.87 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
PubChem CID123661828
Molecular FormulaC37H38N4O8S2
Molecular Weight730.87 g/mol
Exact Mass730.21
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
SMILESCCc1ccc(C(O)COc2ccc(CC3SC(O)N(Cc4ccc(C(=O)COc5ccc(CC6SC(O)NC6=O)cc5)nc4)C3=O)cc2)nc1
InChIInChI=1S/C37H38N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,30,32-33,36-37,42,46-47H,2,15-16,19-21H2,1H3,(H,40,44)
InChIKeyYVLYOGPCEFSFIK-UHFFFAOYSA-N
XLogP3.43
TPSA171.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

4-[[4-[2-(5-Ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 18687654
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate
CID 23325397
4-[[4-[2-Hydroxy-2-(5-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 23325406
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 23325413
(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione (-)-O,O'-dibenzoyl-L-tartrate
CID 53343681
Ethane;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(2-pyridin-2-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54174891
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 73416741
2,3-Dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 75307277
5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione (-)-O,O'-dibenzoyl-L-tartrate
CID 86731963
Bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride
CID 87132457
5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 87207264
2,3-dibenzoyloxybutanedioic acid;(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 87207336

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one (CID 123661828) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one is CCc1ccc(C(O)COc2ccc(CC3SC(O)N(Cc4ccc(C(=O)COc5ccc(CC6SC(O)NC6=O)cc5)nc4)C3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is YVLYOGPCEFSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,30,32-33,36-37,42,46-47H,2,15-16,19-21H2,1H3,(H,40,44).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 730.87 g/mol, XLogP of 3.43, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-2-hydroxy-3-[[6-[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123661828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).