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

C27H24F4N2O4S — CID 10209376

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

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylpropan-1-ol (PubChem CID 10209376) has the molecular formula C27H24F4N2O4S and a molecular weight of 548.56 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-phenylpropan-1-ol.

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-phenylpropan-1-ol
• PubChem CID: 10209376
• Molecular Formula: C27H24F4N2O4S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylpropan-1-ol
• SMILES: CCC(O)(c1ccccc1)c1ncc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)s1
• InChI: InChI=1S/C27H24F4N2O4S/c1-2-27(34,19-6-4-3-5-7-19)24-32-16-23(38-24)20(14-17-10-12-33(35)13-11-17)18-8-9-21(36-25(28)29)22(15-18)37-26(30)31/h3-13,15-16,20,25-26,34H,2,14H2,1H3
• InChIKey: MOXFXCFDRNXWIG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	6.00
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-phenylpropan-1-ol?

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-phenylpropan-1-ol (CID 10209376) is 1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylpropan-1-ol.

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-phenylpropan-1-ol?

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-phenylpropan-1-ol is CCC(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-phenylpropan-1-ol?

The InChIKey is MOXFXCFDRNXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O4S/c1-2-27(34,19-6-4-3-5-7-19)24-32-16-23(38-24)20(14-17-10-12-33(35)13-11-17)18-8-9-21(36-25(28)29)22(15-18)37-26(30)31/h3-13,15-16,20,25-26,34H,2,14H2,1H3.

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-phenylpropan-1-ol?

1-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]-1-phenylpropan-1-ol has a molecular weight of 548.56 g/mol, XLogP of 6.00, 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-phenylpropan-1-ol is sourced from PubChem (CID 10209376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).