2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H14N2O4S — CID 135449192

IUPAC2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C13H14N2O4S/c1-2-19-9-5-3-8(4-6-9)14-13-15-12(18)10(20-13)7-11(16)17/h3-6,10H,2,7H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyHVUTXCOAMAOSPL-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135449192) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135449192
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C13H14N2O4S/c1-2-19-9-5-3-8(4-6-9)14-13-15-12(18)10(20-13)7-11(16)17/h3-6,10H,2,7H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyHVUTXCOAMAOSPL-UHFFFAOYSA-N
XLogP1.78
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135449192) is 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HVUTXCOAMAOSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-19-9-5-3-8(4-6-9)14-13-15-12(18)10(20-13)7-11(16)17/h3-6,10H,2,7H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 294.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135449192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).