3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

C33H28FN3O5S2 — CID 3305823

About 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3305823) has the molecular formula C33H28FN3O5S2 and a molecular weight of 629.74 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3305823
• Molecular Formula: C33H28FN3O5S2
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.15
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C33H28FN3O5S2/c1-2-3-6-17-41-24-15-11-21(12-16-24)28-27(29(38)26-18-22-7-4-5-8-25(22)42-26)30(39)31(40)37(28)32-35-36-33(44-32)43-19-20-9-13-23(34)14-10-20/h4-5,7-16,18,28,39H,2-3,6,17,19H2,1H3
• InChIKey: KXVCOVPOFAYGAQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (CID 3305823) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is KXVCOVPOFAYGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O5S2/c1-2-3-6-17-41-24-15-11-21(12-16-24)28-27(29(38)26-18-22-7-4-5-8-25(22)42-26)30(39)31(40)37(28)32-35-36-33(44-32)43-19-20-9-13-23(34)14-10-20/h4-5,7-16,18,28,39H,2-3,6,17,19H2,1H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 629.74 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3305823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).