2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

C24H14BrN3O5S — CID 108724834

About 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108724834) has the molecular formula C24H14BrN3O5S and a molecular weight of 536.36 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108724834
• Molecular Formula: C24H14BrN3O5S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 534.98
• IUPAC Name: 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C1C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H14BrN3O5S/c25-15-6-3-12(4-7-15)20(29)18-19(14-2-1-9-26-11-14)28(22(31)21(18)30)24-27-16-8-5-13(23(32)33)10-17(16)34-24/h1-11,19,29H,(H,32,33)/b20-18+
• InChIKey: ZLCKABCCUIJYAH-CZIZESTLSA-N
• XLogP: 4.78
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108724834) is 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is O=C1C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc(Br)cc1.

What is the InChIKey of 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is ZLCKABCCUIJYAH-CZIZESTLSA-N. The full InChI is InChI=1S/C24H14BrN3O5S/c25-15-6-3-12(4-7-15)20(29)18-19(14-2-1-9-26-11-14)28(22(31)21(18)30)24-27-16-8-5-13(23(32)33)10-17(16)34-24/h1-11,19,29H,(H,32,33)/b20-18+.

What are the key properties of 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 536.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108724834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).