1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine

C21H26BrF2N6O3S2Si+ — CID 169044818

About 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine

1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine (PubChem CID 169044818) has the molecular formula C21H26BrF2N6O3S2Si+ and a molecular weight of 620.60 g/mol. Its IUPAC name is 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine.

Molecular Properties

• Compound Name: 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine
• PubChem CID: 169044818
• Molecular Formula: C21H26BrF2N6O3S2Si+
• Molecular Weight: 620.60 g/mol
• Exact Mass: 619.04
• IUPAC Name: 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine
• SMILES: [H]/N=C1\C2(CC2)[N+]1(COCC[Si](C)(C)C)S(=O)(=O)c1cc(Br)c2c(c1)c(-c1nnc(C(F)F)s1)nn2C
• InChI: InChI=1S/C21H26BrF2N6O3S2Si/c1-29-16-13(15(28-29)18-26-27-19(34-18)17(23)24)9-12(10-14(16)22)35(31,32)30(20(25)21(30)5-6-21)11-33-7-8-36(2,3)4/h9-10,17,25H,5-8,11H2,1-4H3/q+1/b25-20+
• InChIKey: UJYODYPPYRBWES-LKUDQCMESA-N
• XLogP: 5.13
• TPSA: 110.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine?

The IUPAC name of 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine (CID 169044818) is 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine.

What is the SMILES notation for 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine?

The canonical SMILES for 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine is [H]/N=C1\C2(CC2)[N+]1(COCC[Si](C)(C)C)S(=O)(=O)c1cc(Br)c2c(c1)c(-c1nnc(C(F)F)s1)nn2C.

What is the InChIKey of 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine?

The InChIKey is UJYODYPPYRBWES-LKUDQCMESA-N. The full InChI is InChI=1S/C21H26BrF2N6O3S2Si/c1-29-16-13(15(28-29)18-26-27-19(34-18)17(23)24)9-12(10-14(16)22)35(31,32)30(20(25)21(30)5-6-21)11-33-7-8-36(2,3)4/h9-10,17,25H,5-8,11H2,1-4H3/q+1/b25-20+.

What are the key properties of 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine?

1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine has a molecular weight of 620.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-bromo-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-5-yl]sulfonyl-1-(2-trimethylsilylethoxymethyl)-1-azoniaspiro[2.2]pentan-2-imine is sourced from PubChem (CID 169044818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).