2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C13H13NO5S — CID 86087898

IUPAC2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(CC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyHHVUASIQZZQGAM-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.39
Rot. Bonds5

About 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 86087898) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID86087898
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1ccc(CC2SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyHHVUASIQZZQGAM-UHFFFAOYSA-N
XLogP1.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 86087898) is 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1ccc(CC2SC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HHVUASIQZZQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 295.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 86087898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).