(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C31H30N2O5S — CID 108709539

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709539) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709539
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4OC)C3c3ccc(O)cc3)sc2c1
• InChI: InChI=1S/C31H30N2O5S/c1-6-17-7-13-22-24(15-17)39-30(32-22)33-26(18-8-11-20(34)12-9-18)25(28(36)29(33)37)27(35)21-16-19(31(2,3)4)10-14-23(21)38-5/h7-16,26,34-35H,6H2,1-5H3/b27-25+
• InChIKey: VRXFXWHSOYKWNS-IMVLJIQESA-N
• XLogP: 6.50
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
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)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709539) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C(C)(C)C)ccc4OC)C3c3ccc(O)cc3)sc2c1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VRXFXWHSOYKWNS-IMVLJIQESA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-6-17-7-13-22-24(15-17)39-30(32-22)33-26(18-8-11-20(34)12-9-18)25(28(36)29(33)37)27(35)21-16-19(31(2,3)4)10-14-23(21)38-5/h7-16,26,34-35H,6H2,1-5H3/b27-25+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.66 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).