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

C26H22N2O5S — CID 6308047

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

(4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6308047) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6308047
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccco2)c1
• InChI: InChI=1S/C26H22N2O5S/c1-3-11-32-17-7-4-6-16(14-17)23(29)21-22(19-8-5-12-33-19)28(25(31)24(21)30)26-27-18-10-9-15(2)13-20(18)34-26/h4-10,12-14,22,29H,3,11H2,1-2H3/b23-21+
• InChIKey: ZJIVLOJSDHYWRY-XTQSDGFTSA-N
• XLogP: 5.61
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.61
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6308047) is (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccco2)c1.

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

The InChIKey is ZJIVLOJSDHYWRY-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-3-11-32-17-7-4-6-16(14-17)23(29)21-22(19-8-5-12-33-19)28(25(31)24(21)30)26-27-18-10-9-15(2)13-20(18)34-26/h4-10,12-14,22,29H,3,11H2,1-2H3/b23-21+.

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

(4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 474.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(furan-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6308047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).