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

C38H34N4O8S2 — CID 123172352

IUPAC2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal
SMILESCCc1ccc(C(C=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C38H34N4O8S2/c1-2-23-7-13-30(39-17-23)27(20-43)21-49-28-9-5-25(6-10-28)16-34-36(46)42(38(48)52-34)19-26-8-14-31(40-18-26)32(44)22-50-29-11-3-24(4-12-29)15-33-35(45)41-37(47)51-33/h3-14,17-18,20,27,45-46H,2,15-16,19,21-22H2,1H3,(H,41,47)
InChIKeyIRCDLDZVJVGLER-UHFFFAOYSA-N
MW738.84 g/mol
LogP5.28
Rot. Bonds16

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

2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal (PubChem CID 123172352) has the molecular formula C38H34N4O8S2 and a molecular weight of 738.84 g/mol. Its IUPAC name is 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal.

Molecular Properties

Compound Name2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal
PubChem CID123172352
Molecular FormulaC38H34N4O8S2
Molecular Weight738.84 g/mol
Exact Mass738.18
IUPAC Name2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal
SMILESCCc1ccc(C(C=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C38H34N4O8S2/c1-2-23-7-13-30(39-17-23)27(20-43)21-49-28-9-5-25(6-10-28)16-34-36(46)42(38(48)52-34)19-26-8-14-31(40-18-26)32(44)22-50-29-11-3-24(4-12-29)15-33-35(45)41-37(47)51-33/h3-14,17-18,20,27,45-46H,2,15-16,19,21-22H2,1H3,(H,41,47)
InChIKeyIRCDLDZVJVGLER-UHFFFAOYSA-N
XLogP5.28
TPSA173.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal 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
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-Ethylpyridin-2-yl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione sulfate
CID 53354440
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
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54309028
5-Deuterio-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 78325044
(5R)-5-deuterio-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86269097
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-methylidene-1,3-thiazolidin-2-one
CID 89332455
(5S)-5-deuterio-5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 90440483

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal?
The IUPAC name of 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal (CID 123172352) is 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal.
What is the SMILES notation for 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal?
The canonical SMILES for 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal is CCc1ccc(C(C=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1.
What is the InChIKey of 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal?
The InChIKey is IRCDLDZVJVGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O8S2/c1-2-23-7-13-30(39-17-23)27(20-43)21-49-28-9-5-25(6-10-28)16-34-36(46)42(38(48)52-34)19-26-8-14-31(40-18-26)32(44)22-50-29-11-3-24(4-12-29)15-33-35(45)41-37(47)51-33/h3-14,17-18,20,27,45-46H,2,15-16,19,21-22H2,1H3,(H,41,47).
What are the key properties of 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal?
2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal has a molecular weight of 738.84 g/mol, XLogP of 5.28, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-pyridinyl)-3-[4-[[4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-2-oxo-1,3-thiazol-5-yl]methyl]phenoxy]propanal is sourced from PubChem (CID 123172352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).