4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid

C16H20N2O5S — CID 119247191

IUPAC4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)CN2CSCC2=O)cc1
InChIInChI=1S/C16H20N2O5S/c19-14(9-18-11-24-10-15(18)20)17-8-12-3-5-13(6-4-12)23-7-1-2-16(21)22/h3-6H,1-2,7-11H2,(H,17,19)(H,21,22)
InChIKeyQFJNZWWNDAUXPR-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.08
Rot. Bonds9

About 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247191) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247191
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)CN2CSCC2=O)cc1
InChIInChI=1S/C16H20N2O5S/c19-14(9-18-11-24-10-15(18)20)17-8-12-3-5-13(6-4-12)23-7-1-2-16(21)22/h3-6H,1-2,7-11H2,(H,17,19)(H,21,22)
InChIKeyQFJNZWWNDAUXPR-UHFFFAOYSA-N
XLogP1.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-1,3-thiazolidin-3-yl)-N-[[3-(phenoxymethyl)phenyl]methyl]acetamide
CID 47064675
N-[4-(4-fluorophenoxy)butyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 32643845
3-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 43354693
4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247012
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 43170515
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
CID 119247210
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
2-(4-oxo-1,3-thiazolidin-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483391
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247191) is 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)CN2CSCC2=O)cc1.
What is the InChIKey of 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is QFJNZWWNDAUXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-14(9-18-11-24-10-15(18)20)17-8-12-3-5-13(6-4-12)23-7-1-2-16(21)22/h3-6H,1-2,7-11H2,(H,17,19)(H,21,22).
What are the key properties of 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 352.41 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).