3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H19NO6S — CID 27413373

IUPAC3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)cc2)C1=O
InChIInChI=1S/C21H19NO6S/c1-2-27-17-6-4-3-5-16(17)22-20(25)18(29-21(22)26)13-14-7-9-15(10-8-14)28-12-11-19(23)24/h3-10,13H,2,11-12H2,1H3,(H,23,24)/b18-13+
InChIKeyAWVBIVFMCHPZBU-QGOAFFKASA-N
MW413.45 g/mol
LogP4.18
Rot. Bonds8

About 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413373) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27413373
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)cc2)C1=O
InChIInChI=1S/C21H19NO6S/c1-2-27-17-6-4-3-5-16(17)22-20(25)18(29-21(22)26)13-14-7-9-15(10-8-14)28-12-11-19(23)24/h3-10,13H,2,11-12H2,1H3,(H,23,24)/b18-13+
InChIKeyAWVBIVFMCHPZBU-QGOAFFKASA-N
XLogP4.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.18
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

3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418580
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837460
(5Z)-3-(2-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837510
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837461
(5Z)-3-(2-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837533
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
2-[2-ethoxy-4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863380
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413417
3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413412
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837520
3-[2-[(E)-[3-(2-bromophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418184
2-[4-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411394

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413373) is 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)cc2)C1=O.
What is the InChIKey of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is AWVBIVFMCHPZBU-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19NO6S/c1-2-27-17-6-4-3-5-16(17)22-20(25)18(29-21(22)26)13-14-7-9-15(10-8-14)28-12-11-19(23)24/h3-10,13H,2,11-12H2,1H3,(H,23,24)/b18-13+.
What are the key properties of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).