(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C26H21FN2O5S — CID 6228964

About (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6228964) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6228964
• Molecular Formula: C26H21FN2O5S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.12
• IUPAC Name: (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2F)nc1C
• InChI: InChI=1S/C26H21FN2O5S/c1-12-10-16-11-15(8-9-19(16)34-12)22(31)20-21(17-6-4-5-7-18(17)27)29(25(33)23(20)32)26-28-13(2)24(35-26)14(3)30/h4-9,11-12,21,31H,10H2,1-3H3/b22-20+
• InChIKey: IKPBHCPOTILEIW-LSDHQDQOSA-N
• XLogP: 4.74
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.74
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)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 6228964) is (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2F)nc1C.

What is the InChIKey of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is IKPBHCPOTILEIW-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c1-12-10-16-11-15(8-9-19(16)34-12)22(31)20-21(17-6-4-5-7-18(17)27)29(25(33)23(20)32)26-28-13(2)24(35-26)14(3)30/h4-9,11-12,21,31H,10H2,1-3H3/b22-20+.

What are the key properties of (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 492.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6228964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).