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

C20H16FNO6S — CID 27418596

IUPAC3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C20H16FNO6S/c1-27-16-10-12(2-7-15(16)28-9-8-18(23)24)11-17-19(25)22(20(26)29-17)14-5-3-13(21)4-6-14/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+
InChIKeyAVEZSASVOPRLOT-GZTJUZNOSA-N
MW417.41 g/mol
LogP3.93
Rot. Bonds7

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

3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 27418596) has the molecular formula C20H16FNO6S and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID27418596
Molecular FormulaC20H16FNO6S
Molecular Weight417.41 g/mol
Exact Mass417.07
IUPAC Name3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCCC(=O)O
InChIInChI=1S/C20H16FNO6S/c1-27-16-10-12(2-7-15(16)28-9-8-18(23)24)11-17-19(25)22(20(26)29-17)14-5-3-13(21)4-6-14/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+
InChIKeyAVEZSASVOPRLOT-GZTJUZNOSA-N
XLogP3.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.93
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-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420992
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418580
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420973
3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863630
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
3-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 27418596) is 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is AVEZSASVOPRLOT-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16FNO6S/c1-27-16-10-12(2-7-15(16)28-9-8-18(23)24)11-17-19(25)22(20(26)29-17)14-5-3-13(21)4-6-14/h2-7,10-11H,8-9H2,1H3,(H,23,24)/b17-11+.
What are the key properties of 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 417.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 27418596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).