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

C27H19N3O6S — CID 108723672

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

2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108723672) has the molecular formula C27H19N3O6S and a molecular weight of 513.53 g/mol. Its IUPAC name is 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108723672
• Molecular Formula: C27H19N3O6S
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.10
• IUPAC Name: 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(C(=O)O)cc5s4)C3c3ccccn3)ccc2O1
• InChI: InChI=1S/C27H19N3O6S/c1-13-10-16-11-14(6-8-19(16)36-13)23(31)21-22(18-4-2-3-9-28-18)30(25(33)24(21)32)27-29-17-7-5-15(26(34)35)12-20(17)37-27/h2-9,11-13,22,31H,10H2,1H3,(H,34,35)/b23-21+
• InChIKey: VACHKYTZRKGHBJ-XTQSDGFTSA-N
• XLogP: 4.34
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.34
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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108723672) is 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(C(=O)O)cc5s4)C3c3ccccn3)ccc2O1.

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

The InChIKey is VACHKYTZRKGHBJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H19N3O6S/c1-13-10-16-11-14(6-8-19(16)36-13)23(31)21-22(18-4-2-3-9-28-18)30(25(33)24(21)32)27-29-17-7-5-15(26(34)35)12-20(17)37-27/h2-9,11-13,22,31H,10H2,1H3,(H,34,35)/b23-21+.

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

2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 513.53 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108723672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).