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

C37H34N4O7S3 — CID 123240775

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
SMILESCCc1ccc(C(S)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C37H34N4O7S3/c1-2-22-7-14-29(39-17-22)31(49)21-48-27-11-5-24(6-12-27)16-33-35(44)41(37(46)51-33)19-25-8-13-28(38-18-25)30(42)20-47-26-9-3-23(4-10-26)15-32-34(43)40-36(45)50-32/h3-14,17-18,31,43-44,49H,2,15-16,19-21H2,1H3,(H,40,45)
InChIKeyJTRCBAHAXKPVOX-UHFFFAOYSA-N
MW742.90 g/mol
LogP5.96
Rot. Bonds15

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

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one (PubChem CID 123240775) has the molecular formula C37H34N4O7S3 and a molecular weight of 742.90 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
PubChem CID123240775
Molecular FormulaC37H34N4O7S3
Molecular Weight742.90 g/mol
Exact Mass742.16
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
SMILESCCc1ccc(C(S)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C37H34N4O7S3/c1-2-22-7-14-29(39-17-22)31(49)21-48-27-11-5-24(6-12-27)16-33-35(44)41(37(46)51-33)19-25-8-13-28(38-18-25)30(42)20-47-26-9-3-23(4-10-26)15-32-34(43)40-36(45)50-32/h3-14,17-18,31,43-44,49H,2,15-16,19-21H2,1H3,(H,40,45)
InChIKeyJTRCBAHAXKPVOX-UHFFFAOYSA-N
XLogP5.96
TPSA156.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

Mitoglitazone
CID 10429242
(5R)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40466907
(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 36687794
tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-[2-oxo-2-(2-pyridyl)ethoxy]phenyl]butyl]amino]-2-hydroxy-propyl]carbamate
CID 482012
4-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 19391012
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
CID 23651535
5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 46853275
Sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53353441
Potassium 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53354338
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 53354340
5-{4-[2-(5-Ethylpyridin-2-yl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione sulfate
CID 53354440
1-[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 53647139

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one (CID 123240775) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one is CCc1ccc(C(S)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The InChIKey is JTRCBAHAXKPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O7S3/c1-2-22-7-14-29(39-17-22)31(49)21-48-27-11-5-24(6-12-27)16-33-35(44)41(37(46)51-33)19-25-8-13-28(38-18-25)30(42)20-47-26-9-3-23(4-10-26)15-32-34(43)40-36(45)50-32/h3-14,17-18,31,43-44,49H,2,15-16,19-21H2,1H3,(H,40,45).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one has a molecular weight of 742.90 g/mol, XLogP of 5.96, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-sulfanylethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 123240775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).