1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one

C26H20F4N2O5S — CID 87287180

About 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one

1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one (PubChem CID 87287180) has the molecular formula C26H20F4N2O5S and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
• PubChem CID: 87287180
• Molecular Formula: C26H20F4N2O5S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.10
• IUPAC Name: 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
• SMILES: COc1c(OCC(C)=O)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cc(F)c(F)c(OC)c1F
• InChI: InChI=1S/C26H20F4N2O5S/c1-13(33)12-37-19-6-4-5-16(22(19)35-2)26-32(31-24(38-26)14-7-9-15(27)10-8-14)25(34)17-11-18(28)21(30)23(36-3)20(17)29/h4-11,26H,12H2,1-3H3
• InChIKey: YXUMYODVMWRYQS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one?

The IUPAC name of 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one (CID 87287180) is 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one.

What is the SMILES notation for 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one?

The canonical SMILES for 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one is COc1c(OCC(C)=O)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cc(F)c(F)c(OC)c1F.

What is the InChIKey of 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one?

The InChIKey is YXUMYODVMWRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O5S/c1-13(33)12-37-19-6-4-5-16(22(19)35-2)26-32(31-24(38-26)14-7-9-15(27)10-8-14)25(34)17-11-18(28)21(30)23(36-3)20(17)29/h4-11,26H,12H2,1-3H3.

What are the key properties of 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one?

1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one has a molecular weight of 548.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one is sourced from PubChem (CID 87287180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).