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

C20H17NO6S — CID 43863162

IUPAC2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C20H17NO6S/c1-12(19(23)24)27-15-9-8-13(10-16(15)26-2)11-17-18(22)21(20(25)28-17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-11+
InChIKeyVZGSUUYGLOVQME-GZTJUZNOSA-N
MW399.42 g/mol
LogP3.79
Rot. Bonds6

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

2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 43863162) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID43863162
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C20H17NO6S/c1-12(19(23)24)27-15-9-8-13(10-16(15)26-2)11-17-18(22)21(20(25)28-17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-11+
InChIKeyVZGSUUYGLOVQME-GZTJUZNOSA-N
XLogP3.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43863000
2-[4-[(E)-[3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863166
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
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)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43862629
2-[2-ethoxy-4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863380
2-[4-[(E)-[3-(4-acetamidophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863118
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863114
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808
2-[4-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43861923

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid (CID 43863162) is 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is VZGSUUYGLOVQME-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-12(19(23)24)27-15-9-8-13(10-16(15)26-2)11-17-18(22)21(20(25)28-17)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)/b17-11+.
What are the key properties of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid?
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).