1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid

C21H22N2O5S — CID 4912713

IUPAC1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2C(=O)SC(=CC=Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H22N2O5S/c24-18(22-12-9-16(10-13-22)20(26)27)11-14-23-19(25)17(29-21(23)28)8-4-7-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,26,27)
InChIKeyGZWPQYYFQKAFSB-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.99
Rot. Bonds6

About 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid

1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 4912713) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
PubChem CID4912713
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2C(=O)SC(=CC=Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C21H22N2O5S/c24-18(22-12-9-16(10-13-22)20(26)27)11-14-23-19(25)17(29-21(23)28)8-4-7-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,26,27)
InChIKeyGZWPQYYFQKAFSB-UHFFFAOYSA-N
XLogP2.99
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

1-[2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
CID 4895708
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 40971652
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027
3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 51664567
1-[2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 4902604
1-[2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]piperidine-4-carboxylic acid
CID 4895188
(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 126231935

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid (CID 4912713) is 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCN2C(=O)SC(=CC=Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is GZWPQYYFQKAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-18(22-12-9-16(10-13-22)20(26)27)11-14-23-19(25)17(29-21(23)28)8-4-7-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H,26,27).
What are the key properties of 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid?
1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4912713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).