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

C19H15NO5S — CID 43862629

IUPAC2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C19H15NO5S/c1-12(18(22)23)25-15-10-6-5-7-13(15)11-16-17(21)20(19(24)26-16)14-8-3-2-4-9-14/h2-12H,1H3,(H,22,23)/b16-11+
InChIKeyZNFHHIWFQHPJTI-LFIBNONCSA-N
MW369.40 g/mol
LogP3.78
Rot. Bonds5

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

2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 43862629) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID43862629
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccccc1/C=C1/SC(=O)N(c2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C19H15NO5S/c1-12(18(22)23)25-15-10-6-5-7-13(15)11-16-17(21)20(19(24)26-16)14-8-3-2-4-9-14/h2-12H,1H3,(H,22,23)/b16-11+
InChIKeyZNFHHIWFQHPJTI-LFIBNONCSA-N
XLogP3.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.78
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)-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862650
(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-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862637
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862561
2-[2-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862801
2-[4-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861923
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
(5E)-5-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50873207
(5Z)-3-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840331

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (CID 43862629) is 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccccc1/C=C1/SC(=O)N(c2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is ZNFHHIWFQHPJTI-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-12(18(22)23)25-15-10-6-5-7-13(15)11-16-17(21)20(19(24)26-16)14-8-3-2-4-9-14/h2-12H,1H3,(H,22,23)/b16-11+.
What are the key properties of 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?
2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).