4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C28H26N2O5S — CID 5230733

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 5230733) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5230733
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C28H26N2O5S/c1-4-5-13-34-19-8-6-7-18(15-19)25(31)23-24(21-12-10-17(3)35-21)30(27(33)26(23)32)28-29-20-11-9-16(2)14-22(20)36-28/h6-12,14-15,24,31H,4-5,13H2,1-3H3
• InChIKey: DUNAKDFISSFZSI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 5230733) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(C)o2)c1.

What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is DUNAKDFISSFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-5-13-34-19-8-6-7-18(15-19)25(31)23-24(21-12-10-17(3)35-21)30(27(33)26(23)32)28-29-20-11-9-16(2)14-22(20)36-28/h6-12,14-15,24,31H,4-5,13H2,1-3H3.

What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 502.59 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5230733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).