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

C21H19NO5S — CID 43862650

IUPAC2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCc1ccc(N2C(=O)S/C(=C/c3ccccc3OC(C)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H19NO5S/c1-3-14-8-10-16(11-9-14)22-19(23)18(28-21(22)26)12-15-6-4-5-7-17(15)27-13(2)20(24)25/h4-13H,3H2,1-2H3,(H,24,25)/b18-12+
InChIKeyYMUONUMDQCNWDM-LDADJPATSA-N
MW397.45 g/mol
LogP4.34
Rot. Bonds6

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

2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862650) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43862650
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCc1ccc(N2C(=O)S/C(=C/c3ccccc3OC(C)C(=O)O)C2=O)cc1
InChIInChI=1S/C21H19NO5S/c1-3-14-8-10-16(11-9-14)22-19(23)18(28-21(22)26)12-15-6-4-5-7-17(15)27-13(2)20(24)25/h4-13H,3H2,1-2H3,(H,24,25)/b18-12+
InChIKeyYMUONUMDQCNWDM-LDADJPATSA-N
XLogP4.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43862629
2-[2-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862637
(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
2-[2-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862801
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
4-[[2-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126202527
2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862561
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18840263
2-[2-ethoxy-4-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863383
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862650) is 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCc1ccc(N2C(=O)S/C(=C/c3ccccc3OC(C)C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is YMUONUMDQCNWDM-LDADJPATSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-3-14-8-10-16(11-9-14)22-19(23)18(28-21(22)26)12-15-6-4-5-7-17(15)27-13(2)20(24)25/h4-13H,3H2,1-2H3,(H,24,25)/b18-12+.
What are the key properties of 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).