3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

C22H25N3O5S — CID 88986829

IUPAC3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O
InChIInChI=1S/C22H25N3O5S/c1-15(13-20(26)27)25-21(28)18(31-22(25)29)14-16-6-8-17(9-7-16)30-12-11-24(2)19-5-3-4-10-23-19/h3-10,15,18H,11-14H2,1-2H3,(H,26,27)
InChIKeyFDDHVGHFCVOBEW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.07
Rot. Bonds10

About 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 88986829) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID88986829
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O
InChIInChI=1S/C22H25N3O5S/c1-15(13-20(26)27)25-21(28)18(31-22(25)29)14-16-6-8-17(9-7-16)30-12-11-24(2)19-5-3-4-10-23-19/h3-10,15,18H,11-14H2,1-2H3,(H,26,27)
InChIKeyFDDHVGHFCVOBEW-UHFFFAOYSA-N
XLogP3.07
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 88986829) is 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is CC(CC(=O)O)N1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O.
What is the InChIKey of 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is FDDHVGHFCVOBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15(13-20(26)27)25-21(28)18(31-22(25)29)14-16-6-8-17(9-7-16)30-12-11-24(2)19-5-3-4-10-23-19/h3-10,15,18H,11-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 443.53 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 88986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).