About 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one
2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one (PubChem CID 91590178) has the molecular formula C25H25FN4O3S
and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one.
Molecular Properties
| Compound Name | 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one |
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| PubChem CID | 91590178 |
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| Molecular Formula | C25H25FN4O3S |
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| Molecular Weight | 480.57 g/mol |
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| Exact Mass | 480.16 |
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| IUPAC Name | 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one |
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| SMILES | C=S(C)(=O)Nc1ccc(C2(c3ccc(F)c(-c4cccc(OC)c4)c3)N=C(N)N(C)C2=O)cc1 |
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| InChI | InChI=1S/C25H25FN4O3S/c1-30-23(31)25(28-24(30)27,17-8-11-19(12-9-17)29-34(3,4)32)18-10-13-22(26)21(15-18)16-6-5-7-20(14-16)33-2/h5-15H,3H2,1-2,4H3,(H2,27,28)(H,29,32) |
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| InChIKey | MEOZUTVPKXZODE-UHFFFAOYSA-N |
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| XLogP | 3.20 |
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| TPSA | 97.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 480.57 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one (CID 91590178) is 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one is C=S(C)(=O)Nc1ccc(C2(c3ccc(F)c(-c4cccc(OC)c4)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one?
The InChIKey is MEOZUTVPKXZODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-30-23(31)25(28-24(30)27,17-8-11-19(12-9-17)29-34(3,4)32)18-10-13-22(26)21(15-18)16-6-5-7-20(14-16)33-2/h5-15H,3H2,1-2,4H3,(H2,27,28)(H,29,32).
What are the key properties of 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one?
2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one has a molecular weight of 480.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-fluoro-3-(3-methoxyphenyl)phenyl]-3-methyl-5-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]imidazol-4-one is sourced from PubChem (CID 91590178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).