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

C30H21Cl2N3O5S2 — CID 3307353

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3307353) has the molecular formula C30H21Cl2N3O5S2 and a molecular weight of 638.55 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3307353
• Molecular Formula: C30H21Cl2N3O5S2
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.03
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C30H21Cl2N3O5S2/c1-2-39-20-11-8-16(9-12-20)25-24(26(36)23-13-17-5-3-4-6-22(17)40-23)27(37)28(38)35(25)29-33-34-30(42-29)41-15-18-7-10-19(31)14-21(18)32/h3-14,25,37H,2,15H2,1H3
• InChIKey: XRBRGKBDEVIILR-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	8.06
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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 3307353) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

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

The InChIKey is XRBRGKBDEVIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O5S2/c1-2-39-20-11-8-16(9-12-20)25-24(26(36)23-13-17-5-3-4-6-22(17)40-23)27(37)28(38)35(25)29-33-34-30(42-29)41-15-18-7-10-19(31)14-21(18)32/h3-14,25,37H,2,15H2,1H3.

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 638.55 g/mol, XLogP of 8.06, 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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3307353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).