(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H26N2O5S2 — CID 108722470

About (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722470) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722470
• Molecular Formula: C28H26N2O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.13
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cccs2)cc1C
• InChI: InChI=1S/C28H26N2O5S2/c1-4-12-35-20-11-8-17(14-16(20)3)25(31)23-24(21-7-6-13-36-21)30(27(33)26(23)32)28-29-19-10-9-18(34-5-2)15-22(19)37-28/h6-11,13-15,24,31H,4-5,12H2,1-3H3/b25-23+
• InChIKey: OWUQFZNWVAZOPZ-WJTDDFOZSA-N
• XLogP: 6.48
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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 (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722470) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cccs2)cc1C.

What is the InChIKey of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is OWUQFZNWVAZOPZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c1-4-12-35-20-11-8-17(14-16(20)3)25(31)23-24(21-7-6-13-36-21)30(27(33)26(23)32)28-29-19-10-9-18(34-5-2)15-22(19)37-28/h6-11,13-15,24,31H,4-5,12H2,1-3H3/b25-23+.

What are the key properties of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 534.66 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).