4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C16H17NO5S2 — CID 78652958

IUPAC4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCCOc1cccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1O
InChIInChI=1S/C16H17NO5S2/c1-2-22-11-6-3-5-10(14(11)20)9-12-15(21)17(16(23)24-12)8-4-7-13(18)19/h3,5-6,9,20H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyXKDYKAYMEZNSNW-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds7

About 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 78652958) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID78652958
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCCOc1cccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1O
InChIInChI=1S/C16H17NO5S2/c1-2-22-11-6-3-5-10(14(11)20)9-12-15(21)17(16(23)24-12)8-4-7-13(18)19/h3,5-6,9,20H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyXKDYKAYMEZNSNW-UHFFFAOYSA-N
XLogP2.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
(5Z)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
methyl 4-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182660
6-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195825
6-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4523857
3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059
4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655269
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2688909
4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654817

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 78652958) is 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCOc1cccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c1O.
What is the InChIKey of 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is XKDYKAYMEZNSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-2-22-11-6-3-5-10(14(11)20)9-12-15(21)17(16(23)24-12)8-4-7-13(18)19/h3,5-6,9,20H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 78652958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).