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

C33H32N2O5S — CID 6239221

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6239221) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6239221
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C33H32N2O5S/c1-4-5-6-14-39-24-9-7-8-21(18-24)29-28(30(36)22-11-13-26-23(17-22)16-20(3)40-26)31(37)32(38)35(29)33-34-25-12-10-19(2)15-27(25)41-33/h7-13,15,17-18,20,29,36H,4-6,14,16H2,1-3H3/b30-28+
• InChIKey: UQDIHFJFKMIMQQ-SJCQXOIGSA-N
• XLogP: 7.12
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	7.12
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 (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6239221) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

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

The InChIKey is UQDIHFJFKMIMQQ-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-4-5-6-14-39-24-9-7-8-21(18-24)29-28(30(36)22-11-13-26-23(17-22)16-20(3)40-26)31(37)32(38)35(29)33-34-25-12-10-19(2)15-27(25)41-33/h7-13,15,17-18,20,29,36H,4-6,14,16H2,1-3H3/b30-28+.

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 568.70 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6239221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).