1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

C26H19IN2O3S — CID 3504291

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (PubChem CID 3504291) has the molecular formula C26H19IN2O3S and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3504291
• Molecular Formula: C26H19IN2O3S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.02
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccc(I)cc3)sc2c1
• InChI: InChI=1S/C26H19IN2O3S/c1-14-12-15(2)21-19(13-14)33-26(28-21)29-22(16-8-10-18(27)11-9-16)20(24(31)25(29)32)23(30)17-6-4-3-5-7-17/h3-13,22,30H,1-2H3
• InChIKey: BBAVQYJEONKGPU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	6.14
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (CID 3504291) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccc(I)cc3)sc2c1.

What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The InChIKey is BBAVQYJEONKGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19IN2O3S/c1-14-12-15(2)21-19(13-14)33-26(28-21)29-22(16-8-10-18(27)11-9-16)20(24(31)25(29)32)23(30)17-6-4-3-5-7-17/h3-13,22,30H,1-2H3.

What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione has a molecular weight of 566.42 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3504291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).