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

C28H17F2N3O4S2 — CID 3304006

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

3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3304006) has the molecular formula C28H17F2N3O4S2 and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3304006
• Molecular Formula: C28H17F2N3O4S2
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.06
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1ccc(F)cc1)c1cc2ccccc2o1
• InChI: InChI=1S/C28H17F2N3O4S2/c29-18-9-5-15(6-10-18)14-38-28-32-31-27(39-28)33-23(16-7-11-19(30)12-8-16)22(25(35)26(33)36)24(34)21-13-17-3-1-2-4-20(17)37-21/h1-13,23,35H,14H2
• InChIKey: FHAABHGGLZMGFS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (CID 3304006) is 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1ccc(F)cc1)c1cc2ccccc2o1.

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

The InChIKey is FHAABHGGLZMGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F2N3O4S2/c29-18-9-5-15(6-10-18)14-38-28-32-31-27(39-28)33-23(16-7-11-19(30)12-8-16)22(25(35)26(33)36)24(34)21-13-17-3-1-2-4-20(17)37-21/h1-13,23,35H,14H2.

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

3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 561.59 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3304006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).