ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H22N2O5S — CID 135518434

IUPACethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)C(=Cc3ccc(OC)c(OCC)c3)S2)cc1
InChIInChI=1S/C22H22N2O5S/c1-4-28-18-12-14(6-11-17(18)27-3)13-19-20(25)24-22(30-19)23-16-9-7-15(8-10-16)21(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyYKWRUTUUDVGUJT-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135518434) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135518434
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)C(=Cc3ccc(OC)c(OCC)c3)S2)cc1
InChIInChI=1S/C22H22N2O5S/c1-4-28-18-12-14(6-11-17(18)27-3)13-19-20(25)24-22(30-19)23-16-9-7-15(8-10-16)21(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24,25)
InChIKeyYKWRUTUUDVGUJT-UHFFFAOYSA-N
XLogP4.16
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137064014
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
ethyl 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166070
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137074123
ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166068
ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
CID 135711684
4-[[2-ethoxy-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135810541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135518434) is ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\NC(=O)C(=Cc3ccc(OC)c(OCC)c3)S2)cc1.
What is the InChIKey of ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is YKWRUTUUDVGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-28-18-12-14(6-11-17(18)27-3)13-19-20(25)24-22(30-19)23-16-9-7-15(8-10-16)21(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24,25).
What are the key properties of ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 426.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135518434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).