[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

C23H16F4N2O3S — CID 87287161

About [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (PubChem CID 87287161) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
• PubChem CID: 87287161
• Molecular Formula: C23H16F4N2O3S
• Molecular Weight: 476.45 g/mol
• Exact Mass: 476.08
• IUPAC Name: [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
• SMILES: COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cc(F)c(F)c(OC)c1F
• InChI: InChI=1S/C23H16F4N2O3S/c1-31-17-6-4-3-5-14(17)23-29(28-21(33-23)12-7-9-13(24)10-8-12)22(30)15-11-16(25)19(27)20(32-2)18(15)26/h3-11,23H,1-2H3
• InChIKey: BVSKLQKAGSLUIL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?

The IUPAC name of [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (CID 87287161) is [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

What is the SMILES notation for [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?

The canonical SMILES for [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1cc(F)c(F)c(OC)c1F.

What is the InChIKey of [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?

The InChIKey is BVSKLQKAGSLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c1-31-17-6-4-3-5-14(17)23-29(28-21(33-23)12-7-9-13(24)10-8-12)22(30)15-11-16(25)19(27)20(32-2)18(15)26/h3-11,23H,1-2H3.

What are the key properties of [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?

[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone has a molecular weight of 476.45 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 87287161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).