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

C16H17NO6S — CID 2015801

IUPAC4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1ccc(OC)c(/C=C2/SC(=O)N(CCCC(=O)O)C2=O)c1
InChIInChI=1S/C16H17NO6S/c1-22-11-5-6-12(23-2)10(8-11)9-13-15(20)17(16(21)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9+
InChIKeyMEVDFVSZJDLBQR-UKTHLTGXSA-N
MW351.38 g/mol
LogP2.60
Rot. Bonds7

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

4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 2015801) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID2015801
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
SMILESCOc1ccc(OC)c(/C=C2/SC(=O)N(CCCC(=O)O)C2=O)c1
InChIInChI=1S/C16H17NO6S/c1-22-11-5-6-12(23-2)10(8-11)9-13-15(20)17(16(21)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9+
InChIKeyMEVDFVSZJDLBQR-UKTHLTGXSA-N
XLogP2.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.60
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

2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 1319872
4-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 3452487
4-[5-[(2-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652966
propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199469
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333494
2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126356712
(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
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126137846
4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655269

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 2015801) is 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is COc1ccc(OC)c(/C=C2/SC(=O)N(CCCC(=O)O)C2=O)c1.
What is the InChIKey of 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is MEVDFVSZJDLBQR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-22-11-5-6-12(23-2)10(8-11)9-13-15(20)17(16(21)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9+.
What are the key properties of 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 351.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 2015801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).