4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

C26H20N2O3S — CID 3894437

About 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3894437) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 3894437
• Molecular Formula: C26H20N2O3S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.12
• IUPAC Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccccc2)cc1
• InChI: InChI=1S/C26H20N2O3S/c1-15-8-11-18(12-9-15)23(29)21-22(17-6-4-3-5-7-17)28(25(31)24(21)30)26-27-19-13-10-16(2)14-20(19)32-26/h3-14,22,29H,1-2H3
• InChIKey: CULBWZKLZZUWJE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 3894437) is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccccc2)cc1.

What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

The InChIKey is CULBWZKLZZUWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-15-8-11-18(12-9-15)23(29)21-22(17-6-4-3-5-7-17)28(25(31)24(21)30)26-27-19-13-10-16(2)14-20(19)32-26/h3-14,22,29H,1-2H3.

What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?

4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3894437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).