2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid

C14H11NO4S — CID 1335217

IUPAC2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIInChI=1S/C14H11NO4S/c16-12(17)9-15-13(18)11(20-14(15)19)8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)/b7-4+,11-8-
InChIKeyXFDBEMSTSLPPMI-KXBBGWRGSA-N
MW289.31 g/mol
LogP2.36
Rot. Bonds4

About 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1335217) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1335217
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
InChIInChI=1S/C14H11NO4S/c16-12(17)9-15-13(18)11(20-14(15)19)8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)/b7-4+,11-8-
InChIKeyXFDBEMSTSLPPMI-KXBBGWRGSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.36
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'}

Analyze 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 126231935
(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109
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
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672
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-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126358040
3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-hydroxyphenyl)propanamide
CID 1419027

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 1335217) is 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is XFDBEMSTSLPPMI-KXBBGWRGSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-12(17)9-15-13(18)11(20-14(15)19)8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)/b7-4+,11-8-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 289.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1335217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).