4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C26H23NO6S — CID 126056274

IUPAC4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C26H23NO6S/c1-4-7-20-13-18(15-22-24(28)27(12-5-2)26(31)34-22)14-21(32-6-3)23(20)33-16-17-8-10-19(11-9-17)25(29)30/h2,4,8-11,13-15H,1,6-7,12,16H2,3H3,(H,29,30)/b22-15+
InChIKeyYFXGNVISFTUKGP-PXLXIMEGSA-N
MW477.54 g/mol
LogP4.76
Rot. Bonds10

About 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126056274) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID126056274
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C26H23NO6S/c1-4-7-20-13-18(15-22-24(28)27(12-5-2)26(31)34-22)14-21(32-6-3)23(20)33-16-17-8-10-19(11-9-17)25(29)30/h2,4,8-11,13-15H,1,6-7,12,16H2,3H3,(H,29,30)/b22-15+
InChIKeyYFXGNVISFTUKGP-PXLXIMEGSA-N
XLogP4.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2261435
4-[[4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126154438
4-[[4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 4316366
4-[[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126019522
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126050694
4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126045514
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126251281
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126133633
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126226915
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376602

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126056274) is 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O.
What is the InChIKey of 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is YFXGNVISFTUKGP-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-4-7-20-13-18(15-22-24(28)27(12-5-2)26(31)34-22)14-21(32-6-3)23(20)33-16-17-8-10-19(11-9-17)25(29)30/h2,4,8-11,13-15H,1,6-7,12,16H2,3H3,(H,29,30)/b22-15+.
What are the key properties of 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 477.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126056274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).