About (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one (PubChem CID 2635061) has the molecular formula C21H18ClN3O5S
and a molecular weight of 459.91 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one.
Molecular Properties
| Compound Name | (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one |
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| PubChem CID | 2635061 |
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| Molecular Formula | C21H18ClN3O5S |
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| Molecular Weight | 459.91 g/mol |
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| Exact Mass | 459.07 |
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| IUPAC Name | (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one |
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| SMILES | COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N2CCCC2=O)cc1Cl |
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| InChI | InChI=1S/C21H18ClN3O5S/c1-29-17-7-6-13(10-15(17)22)25-20(28)16(11-14-4-3-9-30-14)23-21(25)31-12-19(27)24-8-2-5-18(24)26/h3-4,6-7,9-11H,2,5,8,12H2,1H3/b16-11+ |
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| InChIKey | BXZPSRMWKMEDRS-LFIBNONCSA-N |
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| XLogP | 3.57 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 459.91 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one (CID 2635061) is (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)N2CCCC2=O)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one?
The InChIKey is BXZPSRMWKMEDRS-LFIBNONCSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-29-17-7-6-13(10-15(17)22)25-20(28)16(11-14-4-3-9-30-14)23-21(25)31-12-19(27)24-8-2-5-18(24)26/h3-4,6-7,9-11H,2,5,8,12H2,1H3/b16-11+.
What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one?
(5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one has a molecular weight of 459.91 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methoxyphenyl)-5-(furan-2-ylmethylidene)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylimidazol-4-one is sourced from PubChem (CID 2635061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).