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

C28H23F7N2O4S — CID 10145681

About 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol (PubChem CID 10145681) has the molecular formula C28H23F7N2O4S and a molecular weight of 616.56 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]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol
• PubChem CID: 10145681
• Molecular Formula: C28H23F7N2O4S
• Molecular Weight: 616.56 g/mol
• Exact Mass: 616.13
• IUPAC Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol
• SMILES: CCc1ccc(C(O)(c2ncc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)s2)C(F)(F)F)cc1
• InChI: InChI=1S/C28H23F7N2O4S/c1-2-16-3-6-19(7-4-16)27(38,28(33,34)35)24-36-15-23(42-24)20(13-17-9-11-37(39)12-10-17)18-5-8-21(40-25(29)30)22(14-18)41-26(31)32/h3-12,14-15,20,25-26,38H,2,13H2,1H3
• InChIKey: HNEANZLMIRJFSH-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	6.71
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]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol (CID 10145681) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol is CCc1ccc(C(O)(c2ncc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)s2)C(F)(F)F)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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol?

The InChIKey is HNEANZLMIRJFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F7N2O4S/c1-2-16-3-6-19(7-4-16)27(38,28(33,34)35)24-36-15-23(42-24)20(13-17-9-11-37(39)12-10-17)18-5-8-21(40-25(29)30)22(14-18)41-26(31)32/h3-12,14-15,20,25-26,38H,2,13H2,1H3.

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]-1-(4-ethylphenyl)-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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol has a molecular weight of 616.56 g/mol, XLogP of 6.71, 11 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]-1-(4-ethylphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 10145681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).