About (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (PubChem CID 2606675) has the molecular formula C24H24ClN3O4S
and a molecular weight of 485.99 g/mol. Its IUPAC name is (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one |
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| PubChem CID | 2606675 |
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| Molecular Formula | C24H24ClN3O4S |
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| Molecular Weight | 485.99 g/mol |
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| Exact Mass | 485.12 |
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| IUPAC Name | (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one |
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| SMILES | COc1ccc(/C=C2\N=C(SCC(=O)N3CCCC3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 |
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| InChI | InChI=1S/C24H24ClN3O4S/c1-31-18-8-5-16(6-9-18)13-20-23(30)28(17-7-10-19(25)21(14-17)32-2)24(26-20)33-15-22(29)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b20-13- |
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| InChIKey | XAYVBIYZGFVEOE-MOSHPQCFSA-N |
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| XLogP | 4.46 |
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| TPSA | 71.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 485.99 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The IUPAC name of (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one (CID 2606675) is (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is COc1ccc(/C=C2\N=C(SCC(=O)N3CCCC3)N(c3ccc(Cl)c(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
The InChIKey is XAYVBIYZGFVEOE-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-31-18-8-5-16(6-9-18)13-20-23(30)28(17-7-10-19(25)21(14-17)32-2)24(26-20)33-15-22(29)27-11-3-4-12-27/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b20-13-.
What are the key properties of (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one?
(5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one has a molecular weight of 485.99 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylimidazol-4-one is sourced from PubChem (CID 2606675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).