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

C22H21NO6S — CID 27421515

IUPAC2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(c3ccccc3CC)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H21NO6S/c1-3-15-7-5-6-8-16(15)23-21(26)19(30-22(23)27)12-14-9-10-17(29-13-20(24)25)18(11-14)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25)/b19-12+
InChIKeyZVPVYNAFKQLPBR-XDHOZWIPSA-N
MW427.48 g/mol
LogP4.35
Rot. Bonds8

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

2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27421515) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27421515
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(c3ccccc3CC)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H21NO6S/c1-3-15-7-5-6-8-16(15)23-21(26)19(30-22(23)27)12-14-9-10-17(29-13-20(24)25)18(11-14)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25)/b19-12+
InChIKeyZVPVYNAFKQLPBR-XDHOZWIPSA-N
XLogP4.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.35
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-[4-[(E)-[3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421446
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-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418580
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836892
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 6026636
2-[2-chloro-4-[[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1303577
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421273
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837461
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27421515) is 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/SC(=O)N(c3ccccc3CC)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZVPVYNAFKQLPBR-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-3-15-7-5-6-8-16(15)23-21(26)19(30-22(23)27)12-14-9-10-17(29-13-20(24)25)18(11-14)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25)/b19-12+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27421515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).