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

C26H22F4N2O4S — CID 10208858

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

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylethanol (PubChem CID 10208858) has the molecular formula C26H22F4N2O4S and a molecular weight of 534.53 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-phenylethanol.

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-phenylethanol
• PubChem CID: 10208858
• Molecular Formula: C26H22F4N2O4S
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.12
• IUPAC Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylethanol
• SMILES: CC(O)(c1ccccc1)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)s1
• InChI: InChI=1S/C26H22F4N2O4S/c1-26(33,18-5-3-2-4-6-18)23-31-15-22(37-23)19(13-16-9-11-32(34)12-10-16)17-7-8-20(35-24(27)28)21(14-17)36-25(29)30/h2-12,14-15,19,24-25,33H,13H2,1H3
• InChIKey: ZLPSOCTUSQPSDH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.61
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-phenylethanol?

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-phenylethanol (CID 10208858) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylethanol.

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-phenylethanol?

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-phenylethanol is CC(O)(c1ccccc1)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)s1.

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-phenylethanol?

The InChIKey is ZLPSOCTUSQPSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O4S/c1-26(33,18-5-3-2-4-6-18)23-31-15-22(37-23)19(13-16-9-11-32(34)12-10-16)17-7-8-20(35-24(27)28)21(14-17)36-25(29)30/h2-12,14-15,19,24-25,33H,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-phenylethanol?

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylethanol has a molecular weight of 534.53 g/mol, XLogP of 5.61, 10 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-phenylethanol is sourced from PubChem (CID 10208858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).