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

C30H22ClN3O4S2 — CID 4125133

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4125133) has the molecular formula C30H22ClN3O4S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4125133
• Molecular Formula: C30H22ClN3O4S2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.07
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C30H22ClN3O4S2/c1-2-17-7-11-19(12-8-17)25-24(26(35)23-15-20-5-3-4-6-22(20)38-23)27(36)28(37)34(25)29-32-33-30(40-29)39-16-18-9-13-21(31)14-10-18/h3-15,25,36H,2,16H2,1H3
• InChIKey: IAWGWGDLNACLOJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	7.58
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)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 4125133) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1.

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

The InChIKey is IAWGWGDLNACLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4S2/c1-2-17-7-11-19(12-8-17)25-24(26(35)23-15-20-5-3-4-6-22(20)38-23)27(36)28(37)34(25)29-32-33-30(40-29)39-16-18-9-13-21(31)14-10-18/h3-15,25,36H,2,16H2,1H3.

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 588.11 g/mol, XLogP of 7.58, 8 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)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4125133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).