About N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine
N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine (PubChem CID 145165755) has the molecular formula C20H21BrClFIN3OS
and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine.
Molecular Properties
| Compound Name | N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine |
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| PubChem CID | 145165755 |
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| Molecular Formula | C20H21BrClFIN3OS |
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| Molecular Weight | 612.73 g/mol |
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| Exact Mass | 610.93 |
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| IUPAC Name | N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine |
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| SMILES | COI(C)CCCNSc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl |
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| InChI | InChI=1S/C20H21BrClFIN3OS/c1-24(28-2)8-3-9-26-29-19-11-14(5-7-16(19)22)20-25-12-18(27-20)13-4-6-15(21)17(23)10-13/h4-7,10-12,26H,3,8-9H2,1-2H3,(H,25,27) |
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| InChIKey | SYUZLTQSMNBUDK-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 49.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.73 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine?
The IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine (CID 145165755) is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine.
What is the SMILES notation for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine?
The canonical SMILES for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine is COI(C)CCCNSc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.
What is the InChIKey of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine?
The InChIKey is SYUZLTQSMNBUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFIN3OS/c1-24(28-2)8-3-9-26-29-19-11-14(5-7-16(19)22)20-25-12-18(27-20)13-4-6-15(21)17(23)10-13/h4-7,10-12,26H,3,8-9H2,1-2H3,(H,25,27).
What are the key properties of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine?
N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine has a molecular weight of 612.73 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine is sourced from PubChem (CID 145165755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).