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

C26H16FN3O5S2 — CID 3305715

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3305715) has the molecular formula C26H16FN3O5S2 and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3305715
• Molecular Formula: C26H16FN3O5S2
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.05
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1ccco1)c1cc2ccccc2o1
• InChI: InChI=1S/C26H16FN3O5S2/c27-16-9-7-14(8-10-16)13-36-26-29-28-25(37-26)30-21(18-6-3-11-34-18)20(23(32)24(30)33)22(31)19-12-15-4-1-2-5-17(15)35-19/h1-12,21,32H,13H2
• InChIKey: QEMLMOWOEHNTAF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 109.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (CID 3305715) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-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]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1ccco1)c1cc2ccccc2o1.

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

The InChIKey is QEMLMOWOEHNTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN3O5S2/c27-16-9-7-14(8-10-16)13-36-26-29-28-25(37-26)30-21(18-6-3-11-34-18)20(23(32)24(30)33)22(31)19-12-15-4-1-2-5-17(15)35-19/h1-12,21,32H,13H2.

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 533.56 g/mol, XLogP of 6.09, 7 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]-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3305715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).