(4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

C28H23N3O4S — CID 6191218

About (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 6191218) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 6191218
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4C)cc3)C2c2ccccc2)s1
• InChI: InChI=1S/C28H23N3O4S/c1-17-8-6-7-11-21(17)16-35-22-14-12-20(13-15-22)25(32)23-24(19-9-4-3-5-10-19)31(27(34)26(23)33)28-30-29-18(2)36-28/h3-15,24,32H,16H2,1-2H3/b25-23+
• InChIKey: BHMJOSSRGKITIR-WJTDDFOZSA-N
• XLogP: 5.36
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 6191218) is (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4C)cc3)C2c2ccccc2)s1.

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

The InChIKey is BHMJOSSRGKITIR-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-17-8-6-7-11-21(17)16-35-22-14-12-20(13-15-22)25(32)23-24(19-9-4-3-5-10-19)31(27(34)26(23)33)28-30-29-18(2)36-28/h3-15,24,32H,16H2,1-2H3/b25-23+.

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

(4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 497.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 6191218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).