5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23BrN2O4S — CID 4635293

About 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4635293) has the molecular formula C28H23BrN2O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4635293
• Molecular Formula: C28H23BrN2O4S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.06
• IUPAC Name: 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C28H23BrN2O4S/c1-3-16-8-13-21-22(14-16)36-28(30-21)31-24(18-6-5-7-19(29)15-18)23(26(33)27(31)34)25(32)17-9-11-20(12-10-17)35-4-2/h5-15,24,32H,3-4H2,1-2H3
• InChIKey: MABOUYRSTBPDQF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 4635293) is 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc(Br)c2)cc1.

What is the InChIKey of 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is MABOUYRSTBPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4S/c1-3-16-8-13-21-22(14-16)36-28(30-21)31-24(18-6-5-7-19(29)15-18)23(26(33)27(31)34)25(32)17-9-11-20(12-10-17)35-4-2/h5-15,24,32H,3-4H2,1-2H3.

What are the key properties of 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 563.47 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4635293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).