About methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate
methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 53376694) has the molecular formula C28H21NO5S
and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate |
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| PubChem CID | 53376694 |
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| Molecular Formula | C28H21NO5S |
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| Molecular Weight | 483.55 g/mol |
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| Exact Mass | 483.11 |
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| IUPAC Name | methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C28H21NO5S/c1-34-27(32)23-14-11-21(12-15-23)18-29-26(31)25(35-28(29)33)17-20-9-7-19(8-10-20)13-16-24(30)22-5-3-2-4-6-22/h2-17H,18H2,1H3/b16-13+,25-17- |
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| InChIKey | CQTORKQRORWELG-WHXQNIATSA-N |
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| XLogP | 5.61 |
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| TPSA | 80.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.55 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate (CID 53376694) is methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate?
The InChIKey is CQTORKQRORWELG-WHXQNIATSA-N. The full InChI is InChI=1S/C28H21NO5S/c1-34-27(32)23-14-11-21(12-15-23)18-29-26(31)25(35-28(29)33)17-20-9-7-19(8-10-20)13-16-24(30)22-5-3-2-4-6-22/h2-17H,18H2,1H3/b16-13+,25-17-.
What are the key properties of methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate?
methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 483.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5Z)-2,4-dioxo-5-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 53376694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).