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

C30H22ClN3O6S2 — CID 3297304

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3297304) has the molecular formula C30H22ClN3O6S2 and a molecular weight of 620.11 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3297304
• Molecular Formula: C30H22ClN3O6S2
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.06
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC
• InChI: InChI=1S/C30H22ClN3O6S2/c1-38-21-12-9-18(14-22(21)39-2)25-24(26(35)23-13-17-5-3-4-6-20(17)40-23)27(36)28(37)34(25)29-32-33-30(42-29)41-15-16-7-10-19(31)11-8-16/h3-14,25,36H,15H2,1-2H3
• InChIKey: FTXLVJFNUXVCOR-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 3297304) is 3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC.

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

The InChIKey is FTXLVJFNUXVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O6S2/c1-38-21-12-9-18(14-22(21)39-2)25-24(26(35)23-13-17-5-3-4-6-20(17)40-23)27(36)28(37)34(25)29-32-33-30(42-29)41-15-16-7-10-19(31)11-8-16/h3-14,25,36H,15H2,1-2H3.

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

3-(1-benzofuran-2-carbonyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 620.11 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3297304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).