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

C35H25N3O5S2 — CID 3289140

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3289140) has the molecular formula C35H25N3O5S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 3289140
• Molecular Formula: C35H25N3O5S2
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.12
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccc(Oc4ccccc4)c3)s2)cc1
• InChI: InChI=1S/C35H25N3O5S2/c1-21-14-16-22(17-15-21)20-44-35-37-36-34(45-35)38-30(24-9-7-12-26(18-24)42-25-10-3-2-4-11-25)29(32(40)33(38)41)31(39)28-19-23-8-5-6-13-27(23)43-28/h2-19,30,40H,20H2,1H3
• InChIKey: YJCYDHJZGUWCNH-UHFFFAOYSA-N
• XLogP: 8.46
• 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	631.74
LogP ≤ 5	8.46
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)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 3289140) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccc(Oc4ccccc4)c3)s2)cc1.

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

The InChIKey is YJCYDHJZGUWCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O5S2/c1-21-14-16-22(17-15-21)20-44-35-37-36-34(45-35)38-30(24-9-7-12-26(18-24)42-25-10-3-2-4-11-25)29(32(40)33(38)41)31(39)28-19-23-8-5-6-13-27(23)43-28/h2-19,30,40H,20H2,1H3.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 631.74 g/mol, XLogP of 8.46, 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)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3289140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).