2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C22H20N2O6S — CID 135941424

IUPAC2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC(C)C(=O)O)cc3)S2)cc1
InChIInChI=1S/C22H20N2O6S/c1-3-29-21(28)15-6-8-16(9-7-15)23-22-24-19(25)18(31-22)12-14-4-10-17(11-5-14)30-13(2)20(26)27/h4-13H,3H2,1-2H3,(H,26,27)(H,23,24,25)/b18-12+
InChIKeyWVOJLOHDSCFFPV-LDADJPATSA-N
MW440.48 g/mol
LogP3.61
Rot. Bonds7

About 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 135941424) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID135941424
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC(C)C(=O)O)cc3)S2)cc1
InChIInChI=1S/C22H20N2O6S/c1-3-29-21(28)15-6-8-16(9-7-15)23-22-24-19(25)18(31-22)12-14-4-10-17(11-5-14)30-13(2)20(26)27/h4-13H,3H2,1-2H3,(H,26,27)(H,23,24,25)/b18-12+
InChIKeyWVOJLOHDSCFFPV-LDADJPATSA-N
XLogP3.61
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166070
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135518434
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135500589
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166068
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 135941424) is 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC(C)C(=O)O)cc3)S2)cc1.
What is the InChIKey of 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is WVOJLOHDSCFFPV-LDADJPATSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-3-29-21(28)15-6-8-16(9-7-15)23-22-24-19(25)18(31-22)12-14-4-10-17(11-5-14)30-13(2)20(26)27/h4-13H,3H2,1-2H3,(H,26,27)(H,23,24,25)/b18-12+.
What are the key properties of 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 135941424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).