2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H23FN4O2S2 — CID 4655885

About 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4655885) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 4655885
• Molecular Formula: C24H23FN4O2S2
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)s1
• InChI: InChI=1S/C24H23FN4O2S2/c1-4-31-22-8-6-5-7-20(22)26-23-27-28-24(33-23)32-14-21(30)19-13-15(2)29(16(19)3)18-11-9-17(25)10-12-18/h5-13H,4,14H2,1-3H3,(H,26,27)
• InChIKey: UUMRWJPXRXFDKN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4655885) is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCOc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)s1.

What is the InChIKey of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is UUMRWJPXRXFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c1-4-31-22-8-6-5-7-20(22)26-23-27-28-24(33-23)32-14-21(30)19-13-15(2)29(16(19)3)18-11-9-17(25)10-12-18/h5-13H,4,14H2,1-3H3,(H,26,27).

What are the key properties of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 482.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4655885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).