N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine

C20H21BrClFIN3OS — CID 145165755

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
• PubChem CID: 145165755
• Molecular Formula: C20H21BrClFIN3OS
• Molecular Weight: 612.73 g/mol
• Exact Mass: 610.93
• IUPAC Name: N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-3-[methoxy(methyl)-λ3-iodanyl]propan-1-amine
• SMILES: COI(C)CCCNSc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
• 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)
• InChIKey: SYUZLTQSMNBUDK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).