2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C20H16N2O5S — CID 27425088

IUPAC2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-12-6-8-13(9-7-12)10-16-18(24)22(20(27)28-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-
InChIKeyJXXNZRVVGQFARU-YBEGLDIGSA-N
MW396.42 g/mol
LogP3.37
Rot. Bonds5

About 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 27425088) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID27425088
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S/c1-12-6-8-13(9-7-12)10-16-18(24)22(20(27)28-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-
InChIKeyJXXNZRVVGQFARU-YBEGLDIGSA-N
XLogP3.37
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1367312
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
2-hydroxy-N'-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 59321648
2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16627045
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425141
5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425519
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
methyl 4-[(E)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126165286
2-[(5E)-2,4-dioxo-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 50855450
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 27425088) is 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is Cc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is JXXNZRVVGQFARU-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-12-6-8-13(9-7-12)10-16-18(24)22(20(27)28-16)11-17(23)21-15-5-3-2-4-14(15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-10-.
What are the key properties of 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 396.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 27425088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).