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

C25H18N2O7S2 — CID 108722757

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

2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 108722757) has the molecular formula C25H18N2O7S2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 108722757
• Molecular Formula: C25H18N2O7S2
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccs2)c(OC)c1
• InChI: InChI=1S/C25H18N2O7S2/c1-33-13-6-7-14(16(11-13)34-2)21(28)19-20(17-4-3-9-35-17)27(23(30)22(19)29)25-26-15-8-5-12(24(31)32)10-18(15)36-25/h3-11,20,28H,1-2H3,(H,31,32)/b21-19+
• InChIKey: ZKACJQISRFTRDQ-XUTLUUPISA-N
• XLogP: 4.70
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 108722757) is 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

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

The canonical SMILES for 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4s3)C2c2cccs2)c(OC)c1.

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

The InChIKey is ZKACJQISRFTRDQ-XUTLUUPISA-N. The full InChI is InChI=1S/C25H18N2O7S2/c1-33-13-6-7-14(16(11-13)34-2)21(28)19-20(17-4-3-9-35-17)27(23(30)22(19)29)25-26-15-8-5-12(24(31)32)10-18(15)36-25/h3-11,20,28H,1-2H3,(H,31,32)/b21-19+.

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

2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 522.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 108722757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).