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

C21H14F10N2O4S — CID 10120990

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

2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 10120990) has the molecular formula C21H14F10N2O4S and a molecular weight of 580.40 g/mol. Its IUPAC name is 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 10120990
• Molecular Formula: C21H14F10N2O4S
• Molecular Weight: 580.40 g/mol
• Exact Mass: 580.05
• IUPAC Name: 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC(F)F)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
• InChI: InChI=1S/C21H14F10N2O4S/c22-17(23)36-13-2-1-11(8-14(13)37-18(24)25)12(7-10-3-5-33(35)6-4-10)15-9-32-16(38-15)19(34,20(26,27)28)21(29,30)31/h1-6,8-9,12,17-18,34H,7H2
• InChIKey: PSKZOQZOHVTJTC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.40
LogP ≤ 5	5.67
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 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 10120990) is 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

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

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

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

The InChIKey is PSKZOQZOHVTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F10N2O4S/c22-17(23)36-13-2-1-11(8-14(13)37-18(24)25)12(7-10-3-5-33(35)6-4-10)15-9-32-16(38-15)19(34,20(26,27)28)21(29,30)31/h1-6,8-9,12,17-18,34H,7H2.

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

2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 580.40 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 10120990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).