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

C20H17NO6S — CID 27415629

IUPAC2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(N2C(=O)S/C(=C/c3cccc(OCC(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H17NO6S/c1-2-26-15-8-6-14(7-9-15)21-19(24)17(28-20(21)25)11-13-4-3-5-16(10-13)27-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+
InChIKeyYJMLZVJPLFGQDP-GZTJUZNOSA-N
MW399.42 g/mol
LogP3.79
Rot. Bonds7

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

2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27415629) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27415629
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(N2C(=O)S/C(=C/c3cccc(OCC(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H17NO6S/c1-2-26-15-8-6-14(7-9-15)21-19(24)17(28-20(21)25)11-13-4-3-5-16(10-13)27-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+
InChIKeyYJMLZVJPLFGQDP-GZTJUZNOSA-N
XLogP3.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.79
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-[3-[(E)-[3-(3,4-dichlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1327193
2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
2-[3-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2191177
(5Z)-3-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6513133
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415665
N-(4-ethoxyphenyl)-2-[3-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126249091
2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863383
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455
(5Z)-3-(4-ethoxyphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18839726

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27415629) is 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1ccc(N2C(=O)S/C(=C/c3cccc(OCC(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is YJMLZVJPLFGQDP-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-2-26-15-8-6-14(7-9-15)21-19(24)17(28-20(21)25)11-13-4-3-5-16(10-13)27-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+.
What are the key properties of 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 399.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27415629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).