4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

C16H15NO4S — CID 154810590

IUPAC4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)S/C(=C/C=Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NO4S/c18-14(19)10-5-11-17-15(20)13(22-16(17)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,18,19)/b8-4?,13-9+
InChIKeyMXDNHABTSLQECK-LSRKYOGGSA-N
MW317.37 g/mol
LogP3.14
Rot. Bonds6

About 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 154810590) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID154810590
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)S/C(=C/C=Cc2ccccc2)C1=O
InChIInChI=1S/C16H15NO4S/c18-14(19)10-5-11-17-15(20)13(22-16(17)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,18,19)/b8-4?,13-9+
InChIKeyMXDNHABTSLQECK-LSRKYOGGSA-N
XLogP3.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2040656
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027
1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
CID 4912713
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
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 126231935
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162
(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708
(5E)-3-[6-(1H-indol-3-yl)-3-oxohexyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 165098106

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 154810590) is 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)S/C(=C/C=Cc2ccccc2)C1=O.
What is the InChIKey of 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is MXDNHABTSLQECK-LSRKYOGGSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-14(19)10-5-11-17-15(20)13(22-16(17)21)9-4-8-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H,18,19)/b8-4?,13-9+.
What are the key properties of 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 317.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 154810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).