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

C25H16BrN3O5S — CID 108724805

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

2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108724805) has the molecular formula C25H16BrN3O5S and a molecular weight of 550.39 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108724805
• Molecular Formula: C25H16BrN3O5S
• Molecular Weight: 550.39 g/mol
• Exact Mass: 549.00
• IUPAC Name: 2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccnc2)ccc1Br
• InChI: InChI=1S/C25H16BrN3O5S/c1-12-9-13(4-6-16(12)26)21(30)19-20(15-3-2-8-27-11-15)29(23(32)22(19)31)25-28-17-7-5-14(24(33)34)10-18(17)35-25/h2-11,20,30H,1H3,(H,33,34)/b21-19+
• InChIKey: KEYOGXNJYJKNQR-XUTLUUPISA-N
• XLogP: 5.09
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	5.09
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-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108724805) is 2-[(4E)-4-[(4-bromo-3-methylphenyl)-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-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccnc2)ccc1Br.

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

The InChIKey is KEYOGXNJYJKNQR-XUTLUUPISA-N. The full InChI is InChI=1S/C25H16BrN3O5S/c1-12-9-13(4-6-16(12)26)21(30)19-20(15-3-2-8-27-11-15)29(23(32)22(19)31)25-28-17-7-5-14(24(33)34)10-18(17)35-25/h2-11,20,30H,1H3,(H,33,34)/b21-19+.

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

2-[(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 550.39 g/mol, XLogP of 5.09, 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-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108724805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).