[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide

C22H35BN4O2SSi — CID 137329712

About [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide

[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (PubChem CID 137329712) has the molecular formula C22H35BN4O2SSi and a molecular weight of 458.51 g/mol. Its IUPAC name is [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.

Molecular Properties

• Compound Name: [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
• PubChem CID: 137329712
• Molecular Formula: C22H35BN4O2SSi
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.23
• IUPAC Name: [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
• SMILES: [BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccc(O[Si](C)(C)C(C)(C)C)cc4s3)O1)C2
• InChI: InChI=1S/C22H35BN4O2SSi/c1-21(2,3)31(4,5)29-16-6-7-17-18(12-16)30-20(25-17)26-19-24-13-22(28-19)14-27(23)10-8-15(22)9-11-27/h6-7,12,15H,8-11,13-14H2,1-5,23H3,(H,24,25,26)
• InChIKey: ZEJDAEULSZMSLC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?

The IUPAC name of [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide (CID 137329712) is [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide.

What is the SMILES notation for [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?

The canonical SMILES for [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(CN=C(Nc3nc4ccc(O[Si](C)(C)C(C)(C)C)cc4s3)O1)C2.

What is the InChIKey of [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?

The InChIKey is ZEJDAEULSZMSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN4O2SSi/c1-21(2,3)31(4,5)29-16-6-7-17-18(12-16)30-20(25-17)26-19-24-13-22(28-19)14-27(23)10-8-15(22)9-11-27/h6-7,12,15H,8-11,13-14H2,1-5,23H3,(H,24,25,26).

What are the key properties of [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide?

[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide has a molecular weight of 458.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide is sourced from PubChem (CID 137329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).