About (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
(5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (PubChem CID 135858933) has the molecular formula C24H24FN5O2
and a molecular weight of 433.49 g/mol. Its IUPAC name is (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one |
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| PubChem CID | 135858933 |
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| Molecular Formula | C24H24FN5O2 |
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| Molecular Weight | 433.49 g/mol |
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| Exact Mass | 433.19 |
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| IUPAC Name | (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one |
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| SMILES | CC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C24H24FN5O2/c1-4-26-24-28-20(23(31)30(24)14-17-5-8-19(25)9-6-17)11-18-7-10-21(22(12-18)32-3)29-13-16(2)27-15-29/h5-13,15H,4,14H2,1-3H3,(H,26,28)/b20-11- |
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| InChIKey | DJABFSKRSPBFDM-JAIQZWGSSA-N |
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| XLogP | 3.68 |
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| TPSA | 71.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 433.49 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The IUPAC name of (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one (CID 135858933) is (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one.
What is the SMILES notation for (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The canonical SMILES for (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is CC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
The InChIKey is DJABFSKRSPBFDM-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-4-26-24-28-20(23(31)30(24)14-17-5-8-19(25)9-6-17)11-18-7-10-21(22(12-18)32-3)29-13-16(2)27-15-29/h5-13,15H,4,14H2,1-3H3,(H,26,28)/b20-11-.
What are the key properties of (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one?
(5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one has a molecular weight of 433.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-ethylimino-3-[(4-fluorophenyl)methyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 135858933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).