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

C33H27N3O4S3 — CID 4698880

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 4698880) has the molecular formula C33H27N3O4S3 and a molecular weight of 625.80 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 4698880
• Molecular Formula: C33H27N3O4S3
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.12
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccc(OCc5ccccc5C)cc4)C3c3cccs3)s2)cc1
• InChI: InChI=1S/C33H27N3O4S3/c1-20-9-11-22(12-10-20)19-42-33-35-34-32(43-33)36-28(26-8-5-17-41-26)27(30(38)31(36)39)29(37)23-13-15-25(16-14-23)40-18-24-7-4-3-6-21(24)2/h3-17,28,37H,18-19H2,1-2H3
• InChIKey: ITKJTKAWYXMIBY-UHFFFAOYSA-N
• XLogP: 7.71
• 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	625.80
LogP ≤ 5	7.71
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 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 4698880) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccc(OCc5ccccc5C)cc4)C3c3cccs3)s2)cc1.

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

The InChIKey is ITKJTKAWYXMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4S3/c1-20-9-11-22(12-10-20)19-42-33-35-34-32(43-33)36-28(26-8-5-17-41-26)27(30(38)31(36)39)29(37)23-13-15-25(16-14-23)40-18-24-7-4-3-6-21(24)2/h3-17,28,37H,18-19H2,1-2H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 625.80 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4698880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).