About (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
(3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (PubChem CID 6041762) has the molecular formula C21H14N2O5S
and a molecular weight of 406.42 g/mol. Its IUPAC name is (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.
Molecular Properties
| Compound Name | (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione |
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| PubChem CID | 6041762 |
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| Molecular Formula | C21H14N2O5S |
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| Molecular Weight | 406.42 g/mol |
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| Exact Mass | 406.06 |
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| IUPAC Name | (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione |
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| SMILES | COc1ccccc1/C=C1/NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O |
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| InChI | InChI=1S/C21H14N2O5S/c1-27-16-8-4-2-6-12(16)10-15-19(25)23(21(29)22-15)11-14-18(24)13-7-3-5-9-17(13)28-20(14)26/h2-11H,1H3,(H,22,29)/b14-11+,15-10+ |
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| InChIKey | UXRHZFZZJMBGMU-QYFSLLALSA-N |
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| XLogP | 2.44 |
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| TPSA | 84.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 406.42 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The IUPAC name of (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (CID 6041762) is (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.
What is the SMILES notation for (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The canonical SMILES for (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is COc1ccccc1/C=C1/NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O.
What is the InChIKey of (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The InChIKey is UXRHZFZZJMBGMU-QYFSLLALSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-27-16-8-4-2-6-12(16)10-15-19(25)23(21(29)22-15)11-14-18(24)13-7-3-5-9-17(13)28-20(14)26/h2-11H,1H3,(H,22,29)/b14-11+,15-10+.
What are the key properties of (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
(3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione has a molecular weight of 406.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 6041762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).