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

C34H22FN3O5S2 — CID 3300560

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3300560) has the molecular formula C34H22FN3O5S2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3300560
• Molecular Formula: C34H22FN3O5S2
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.10
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1
• InChI: InChI=1S/C34H22FN3O5S2/c35-25-15-6-4-10-22(25)19-44-34-37-36-33(45-34)38-29(21-11-8-14-24(17-21)42-23-12-2-1-3-13-23)28(31(40)32(38)41)30(39)27-18-20-9-5-7-16-26(20)43-27/h1-18,29,40H,19H2
• InChIKey: DPRAHEAWHHWSOD-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	8.29
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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 3300560) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1cccc(Oc2ccccc2)c1)c1cc2ccccc2o1.

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

The InChIKey is DPRAHEAWHHWSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22FN3O5S2/c35-25-15-6-4-10-22(25)19-44-34-37-36-33(45-34)38-29(21-11-8-14-24(17-21)42-23-12-2-1-3-13-23)28(31(40)32(38)41)30(39)27-18-20-9-5-7-16-26(20)43-27/h1-18,29,40H,19H2.

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 635.70 g/mol, XLogP of 8.29, 9 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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3300560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).