4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid

C21H16N2O6S — CID 4975614

IUPAC4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)SC(=CC=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H16N2O6S/c24-16-11-14(9-10-15(16)20(27)28)22-18(25)12-23-19(26)17(30-21(23)29)8-4-7-13-5-2-1-3-6-13/h1-11,24H,12H2,(H,22,25)(H,27,28)
InChIKeyOQIGLCYPGOXTRD-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.32
Rot. Bonds6

About 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid

4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 4975614) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
PubChem CID4975614
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CN1C(=O)SC(=CC=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C21H16N2O6S/c24-16-11-14(9-10-15(16)20(27)28)22-18(25)12-23-19(26)17(30-21(23)29)8-4-7-13-5-2-1-3-6-13/h1-11,24H,12H2,(H,22,25)(H,27,28)
InChIKeyOQIGLCYPGOXTRD-UHFFFAOYSA-N
XLogP3.32
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2287642
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425043
4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
CID 4898394
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 92950148
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126358040
N-(4-chlorophenyl)-2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 4760001
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid (CID 4975614) is 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid is O=C(CN1C(=O)SC(=CC=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is OQIGLCYPGOXTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S/c24-16-11-14(9-10-15(16)20(27)28)22-18(25)12-23-19(26)17(30-21(23)29)8-4-7-13-5-2-1-3-6-13/h1-11,24H,12H2,(H,22,25)(H,27,28).
What are the key properties of 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid?
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 424.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4975614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).