4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C22H20N2O5S — CID 126333676

IUPAC4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13(2)15-7-9-17(10-8-15)23-19(25)12-24-20(26)18(30-22(24)29)11-14-3-5-16(6-4-14)21(27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H,27,28)/b18-11-
InChIKeyKPOVEWVOTORRTC-WQRHYEAKSA-N
MW424.48 g/mol
LogP4.18
Rot. Bonds6

About 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 126333676) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID126333676
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-13(2)15-7-9-17(10-8-15)23-19(25)12-24-20(26)18(30-22(24)29)11-14-3-5-16(6-4-14)21(27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H,27,28)/b18-11-
InChIKeyKPOVEWVOTORRTC-WQRHYEAKSA-N
XLogP4.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.18
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-[(5Z)-2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232145
4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163
4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126340983
2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126350234
2-[(5E)-2,4-dioxo-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126334370
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 134852112
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488
4-[[2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629247
4-[[2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629260
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 126333676) is 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is KPOVEWVOTORRTC-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13(2)15-7-9-17(10-8-15)23-19(25)12-24-20(26)18(30-22(24)29)11-14-3-5-16(6-4-14)21(27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H,27,28)/b18-11-.
What are the key properties of 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 126333676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).