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

C32H20FN3O4S2 — CID 4128291

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

3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 4128291) has the molecular formula C32H20FN3O4S2 and a molecular weight of 593.66 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 4128291
• Molecular Formula: C32H20FN3O4S2
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.09
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C1c1ccccc1F)c1cc2ccccc2o1
• InChI: InChI=1S/C32H20FN3O4S2/c33-23-14-5-4-13-22(23)27-26(28(37)25-16-19-9-2-6-15-24(19)40-25)29(38)30(39)36(27)31-34-35-32(42-31)41-17-20-11-7-10-18-8-1-3-12-21(18)20/h1-16,27,38H,17H2
• InChIKey: MZYFPCDFQCTVLS-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	7.65
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-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 4128291) is 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc34)s2)C1c1ccccc1F)c1cc2ccccc2o1.

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

The InChIKey is MZYFPCDFQCTVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20FN3O4S2/c33-23-14-5-4-13-22(23)27-26(28(37)25-16-19-9-2-6-15-24(19)40-25)29(38)30(39)36(27)31-34-35-32(42-31)41-17-20-11-7-10-18-8-1-3-12-21(18)20/h1-16,27,38H,17H2.

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

3-(1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 593.66 g/mol, XLogP of 7.65, 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-(2-fluorophenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 4128291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).