3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

C15H15NO6S — CID 3896867

IUPAC3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)c(OC)c1
InChIInChI=1S/C15H15NO6S/c1-21-10-4-3-9(11(8-10)22-2)7-12-14(19)16(15(20)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyHHOZZXFJXRQWDG-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.21
Rot. Bonds6

About 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3896867) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID3896867
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)c(OC)c1
InChIInChI=1S/C15H15NO6S/c1-21-10-4-3-9(11(8-10)22-2)7-12-14(19)16(15(20)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyHHOZZXFJXRQWDG-UHFFFAOYSA-N
XLogP2.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2015801
(5Z)-5-benzylidene-3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2318333
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
N-[4-[(Z)-[3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6529712
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
ethyl 3-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182672
2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 21215561
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182670
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(4-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 7046116
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(morpholin-4-ium-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6991650

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid (CID 3896867) is 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is COc1ccc(C=C2SC(=O)N(CCC(=O)O)C2=O)c(OC)c1.
What is the InChIKey of 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is HHOZZXFJXRQWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-21-10-4-3-9(11(8-10)22-2)7-12-14(19)16(15(20)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 337.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3896867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).