About 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one
1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one (PubChem CID 177064309) has the molecular formula C20H20BrFN2O2S
and a molecular weight of 451.36 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one.
Molecular Properties
| Compound Name | 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one |
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| PubChem CID | 177064309 |
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| Molecular Formula | C20H20BrFN2O2S |
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| Molecular Weight | 451.36 g/mol |
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| Exact Mass | 450.04 |
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| IUPAC Name | 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one |
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| SMILES | Cc1ccn2c(CC(=O)C=S(C)(C)=O)c(-c3c(C)cc(Br)cc3F)nc2c1 |
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| InChI | InChI=1S/C20H20BrFN2O2S/c1-12-5-6-24-17(10-15(25)11-27(3,4)26)20(23-18(24)7-12)19-13(2)8-14(21)9-16(19)22/h5-9,11H,10H2,1-4H3 |
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| InChIKey | QFLHQPIEEWWBGF-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 51.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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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 | 451.36 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one?
The IUPAC name of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one (CID 177064309) is 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one.
What is the SMILES notation for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one?
The canonical SMILES for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one is Cc1ccn2c(CC(=O)C=S(C)(C)=O)c(-c3c(C)cc(Br)cc3F)nc2c1.
What is the InChIKey of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one?
The InChIKey is QFLHQPIEEWWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2S/c1-12-5-6-24-17(10-15(25)11-27(3,4)26)20(23-18(24)7-12)19-13(2)8-14(21)9-16(19)22/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one?
1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one has a molecular weight of 451.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-[dimethyl(oxo)-λ6-sulfanylidene]propan-2-one is sourced from PubChem (CID 177064309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).