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

C26H19N3O6S — CID 108724863

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

2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108724863) has the molecular formula C26H19N3O6S and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108724863
• Molecular Formula: C26H19N3O6S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccnc2)cc1C
• InChI: InChI=1S/C26H19N3O6S/c1-13-10-14(6-8-18(13)35-2)22(30)20-21(16-4-3-9-27-12-16)29(24(32)23(20)31)26-28-17-7-5-15(25(33)34)11-19(17)36-26/h3-12,21,30H,1-2H3,(H,33,34)/b22-20+
• InChIKey: ODICQZPAGIDXHI-LSDHQDQOSA-N
• XLogP: 4.33
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108724863) is 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccnc2)cc1C.

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

The InChIKey is ODICQZPAGIDXHI-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H19N3O6S/c1-13-10-14(6-8-18(13)35-2)22(30)20-21(16-4-3-9-27-12-16)29(24(32)23(20)31)26-28-17-7-5-15(25(33)34)11-19(17)36-26/h3-12,21,30H,1-2H3,(H,33,34)/b22-20+.

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

2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 501.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108724863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).