1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C32H24FN3O4S3 — CID 4698884

About 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 4698884) has the molecular formula C32H24FN3O4S3 and a molecular weight of 629.76 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 4698884
• Molecular Formula: C32H24FN3O4S3
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.09
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccs2)cc1
• InChI: InChI=1S/C32H24FN3O4S3/c1-19-5-2-3-6-22(19)17-40-24-14-10-21(11-15-24)28(37)26-27(25-7-4-16-41-25)36(30(39)29(26)38)31-34-35-32(43-31)42-18-20-8-12-23(33)13-9-20/h2-16,27,37H,17-18H2,1H3
• InChIKey: SWDXUUNLQDVCKW-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 4698884) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccs2)cc1.

What is the InChIKey of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is SWDXUUNLQDVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O4S3/c1-19-5-2-3-6-22(19)17-40-24-14-10-21(11-15-24)28(37)26-27(25-7-4-16-41-25)36(30(39)29(26)38)31-34-35-32(43-31)42-18-20-8-12-23(33)13-9-20/h2-16,27,37H,17-18H2,1H3.

What are the key properties of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 629.76 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4698884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).