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

C25H16N2O6S2 — CID 108722801

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

2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108722801) has the molecular formula C25H16N2O6S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108722801
• Molecular Formula: C25H16N2O6S2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.04
• IUPAC Name: 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C1C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(c2cccs2)/C1=C(\O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H16N2O6S2/c28-21(13-4-6-16-12(10-13)7-8-33-16)19-20(17-2-1-9-34-17)27(23(30)22(19)29)25-26-15-5-3-14(24(31)32)11-18(15)35-25/h1-6,9-11,20,28H,7-8H2,(H,31,32)/b21-19+
• InChIKey: NOLCIEAJSVUBBU-XUTLUUPISA-N
• XLogP: 4.62
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.62
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-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108722801) is 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is O=C1C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(c2cccs2)/C1=C(\O)c1ccc2c(c1)CCO2.

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

The InChIKey is NOLCIEAJSVUBBU-XUTLUUPISA-N. The full InChI is InChI=1S/C25H16N2O6S2/c28-21(13-4-6-16-12(10-13)7-8-33-16)19-20(17-2-1-9-34-17)27(23(30)22(19)29)25-26-15-5-3-14(24(31)32)11-18(15)35-25/h1-6,9-11,20,28H,7-8H2,(H,31,32)/b21-19+.

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

2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 504.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108722801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).