2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid

C21H20N2O7S — CID 43864045

IUPAC2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(CC(=O)O)cc3)C2=O)c(OC)c1
InChIInChI=1S/C21H20N2O7S/c1-29-14-7-8-15(16(10-14)30-2)23-20(27)17(31-21(23)28)11-18(24)22-13-5-3-12(4-6-13)9-19(25)26/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyDSJIRFUVWNSXAV-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.93
Rot. Bonds8

About 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid

2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid (PubChem CID 43864045) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid
PubChem CID43864045
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(CC(=O)O)cc3)C2=O)c(OC)c1
InChIInChI=1S/C21H20N2O7S/c1-29-14-7-8-15(16(10-14)30-2)23-20(27)17(31-21(23)28)11-18(24)22-13-5-3-12(4-6-13)9-19(25)26/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyDSJIRFUVWNSXAV-UHFFFAOYSA-N
XLogP2.93
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
2-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43827010
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 43863826
N-(2-hydroxyethyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43829116
2-[2-(benzenesulfonylimino)-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 3593657
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 41242668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid (CID 43864045) is 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid is COc1ccc(N2C(=O)SC(CC(=O)Nc3ccc(CC(=O)O)cc3)C2=O)c(OC)c1.
What is the InChIKey of 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid?
The InChIKey is DSJIRFUVWNSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-29-14-7-8-15(16(10-14)30-2)23-20(27)17(31-21(23)28)11-18(24)22-13-5-3-12(4-6-13)9-19(25)26/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid?
2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid has a molecular weight of 444.47 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 43864045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).