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

C24H23BrFN3O2S — CID 174201415

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

[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174201415) has the molecular formula C24H23BrFN3O2S and a molecular weight of 516.44 g/mol. Its IUPAC name is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174201415
• Molecular Formula: C24H23BrFN3O2S
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.07
• IUPAC Name: [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])NC(Cc1nc(Br)ccc1F)c1ccccc1-c1noc2ccccc12
• InChI: InChI=1S/C24H23BrFN3O2S/c1-24(2,3)32(30)29-19(14-20-18(26)12-13-22(25)27-20)15-8-4-5-9-16(15)23-17-10-6-7-11-21(17)31-28-23/h4-13,19,29H,14H2,1-3H3
• InChIKey: ZTFXHPHYOBIKFU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	6.13
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'}

Frequently Asked Questions

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

The IUPAC name of [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 174201415) is [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

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

The canonical SMILES for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(Cc1nc(Br)ccc1F)c1ccccc1-c1noc2ccccc12.

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

The InChIKey is ZTFXHPHYOBIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O2S/c1-24(2,3)32(30)29-19(14-20-18(26)12-13-22(25)27-20)15-8-4-5-9-16(15)23-17-10-6-7-11-21(17)31-28-23/h4-13,19,29H,14H2,1-3H3.

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

[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 516.44 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-fluoro-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174201415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).