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

C30H25FN2O5S — CID 73262331

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 73262331) has the molecular formula C30H25FN2O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73262331
• Molecular Formula: C30H25FN2O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.15
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C30H25FN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h4-11,14-16,26,34H,3,12-13H2,1-2H3
• InChIKey: ZQPWRNFBNGAWCV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.17
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 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 73262331) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is ZQPWRNFBNGAWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h4-11,14-16,26,34H,3,12-13H2,1-2H3.

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 544.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73262331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).