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

C29H20ClN3O4S2 — CID 3599589

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

3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 3599589) has the molecular formula C29H20ClN3O4S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 3599589
• Molecular Formula: C29H20ClN3O4S2
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.06
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccc(Cl)c3)s2)cc1
• InChI: InChI=1S/C29H20ClN3O4S2/c1-16-9-11-17(12-10-16)15-38-29-32-31-28(39-29)33-24(19-6-4-7-20(30)13-19)23(26(35)27(33)36)25(34)22-14-18-5-2-3-8-21(18)37-22/h2-14,24,35H,15H2,1H3
• InChIKey: JWYMEIUZAAQFSV-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	7.32
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-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 3599589) is 3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

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

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

The InChIKey is JWYMEIUZAAQFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O4S2/c1-16-9-11-17(12-10-16)15-38-29-32-31-28(39-29)33-24(19-6-4-7-20(30)13-19)23(26(35)27(33)36)25(34)22-14-18-5-2-3-8-21(18)37-22/h2-14,24,35H,15H2,1H3.

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

3-(1-benzofuran-2-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 574.08 g/mol, XLogP of 7.32, 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-(3-chlorophenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 3599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).