4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C20H15ClN2O5S — CID 2939196

IUPAC4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-14-5-1-12(2-6-14)11-16-18(25)23(20(28)29-16)10-9-17(24)22-15-7-3-13(4-8-15)19(26)27/h1-8,11H,9-10H2,(H,22,24)(H,26,27)
InChIKeyIIJGIVWYTYABOT-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.10
Rot. Bonds6

About 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 2939196) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID2939196
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESO=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-14-5-1-12(2-6-14)11-16-18(25)23(20(28)29-16)10-9-17(24)22-15-7-3-13(4-8-15)19(26)27/h1-8,11H,9-10H2,(H,22,24)(H,26,27)
InChIKeyIIJGIVWYTYABOT-UHFFFAOYSA-N
XLogP4.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.10
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

4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163
N-(4-chlorophenyl)-4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanamide
CID 6295927
4-[4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348231
4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126340983
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
4-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126333676
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16629639
4-[3-[5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4999542
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
3-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 6387615
N-(4-acetylphenyl)-6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6204010
4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1416933

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 2939196) is 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is IIJGIVWYTYABOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c21-14-5-1-12(2-6-14)11-16-18(25)23(20(28)29-16)10-9-17(24)22-15-7-3-13(4-8-15)19(26)27/h1-8,11H,9-10H2,(H,22,24)(H,26,27).
What are the key properties of 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 430.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 2939196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).