1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C28H26N2O6S — CID 3426605

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 3426605) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3426605
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(C)o2)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-4-14-35-18-9-7-17(8-10-18)25(31)23-24(21-13-6-16(3)36-21)30(27(33)26(23)32)28-29-20-12-11-19(34-5-2)15-22(20)37-28/h6-13,15,24,31H,4-5,14H2,1-3H3
• InChIKey: QISLIJCGOFLACC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 102.10 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	518.59
LogP ≤ 5	6.01
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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 3426605) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(C)o2)cc1.

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

The InChIKey is QISLIJCGOFLACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-4-14-35-18-9-7-17(8-10-18)25(31)23-24(21-13-6-16(3)36-21)30(27(33)26(23)32)28-29-20-12-11-19(34-5-2)15-22(20)37-28/h6-13,15,24,31H,4-5,14H2,1-3H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 518.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3426605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).