[[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

C27H30Br2FN3O2SSi — CID 174200604

About [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

[[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174200604) has the molecular formula C27H30Br2FN3O2SSi and a molecular weight of 667.52 g/mol. Its IUPAC name is [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174200604
• Molecular Formula: C27H30Br2FN3O2SSi
• Molecular Weight: 667.52 g/mol
• Exact Mass: 665.02
• IUPAC Name: [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])NC(Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2cc(Br)ccc12
• InChI: InChI=1S/C27H30Br2FN3O2SSi/c1-27(2,3)36(34)33-20(14-21-25(30)23(37(4,5)6)15-24(29)31-21)17-9-7-8-10-18(17)26-19-12-11-16(28)13-22(19)35-32-26/h7-13,15,20,33H,14H2,1-6H3
• InChIKey: HWCDGPBDPSJBOT-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.52
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 174200604) is [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(Cc1nc(Br)cc([Si](C)(C)C)c1F)c1ccccc1-c1noc2cc(Br)ccc12.

What is the InChIKey of [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is HWCDGPBDPSJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2FN3O2SSi/c1-27(2,3)36(34)33-20(14-21-25(30)23(37(4,5)6)15-24(29)31-21)17-9-7-8-10-18(17)26-19-12-11-16(28)13-22(19)35-32-26/h7-13,15,20,33H,14H2,1-6H3.

What are the key properties of [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

[[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 667.52 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[2-(6-bromo-1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-4-trimethylsilyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174200604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).