1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol

C20H15F7N2O4S — CID 10164582

About 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol (PubChem CID 10164582) has the molecular formula C20H15F7N2O4S and a molecular weight of 512.40 g/mol. Its IUPAC name is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol
• PubChem CID: 10164582
• Molecular Formula: C20H15F7N2O4S
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.06
• IUPAC Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol
• SMILES: [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)C(F)(F)F)s2)cc1
• InChI: InChI=1S/C20H15F7N2O4S/c21-18(22)32-13-2-1-11(8-14(13)33-19(23)24)12(7-10-3-5-29(31)6-4-10)15-9-28-17(34-15)16(30)20(25,26)27/h1-6,8-9,12,16,18-19,30H,7H2
• InChIKey: ZOYIHIBRRYWBTE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol?

The IUPAC name of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol (CID 10164582) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol is [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)C(F)(F)F)s2)cc1.

What is the InChIKey of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol?

The InChIKey is ZOYIHIBRRYWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7N2O4S/c21-18(22)32-13-2-1-11(8-14(13)33-19(23)24)12(7-10-3-5-29(31)6-4-10)15-9-28-17(34-15)16(30)20(25,26)27/h1-6,8-9,12,16,18-19,30H,7H2.

What are the key properties of 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol?

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 512.40 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 10164582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).