(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H13BrF2N2O3S2 — CID 108722336

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722336) has the molecular formula C23H13BrF2N2O3S2 and a molecular weight of 547.40 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722336
• Molecular Formula: C23H13BrF2N2O3S2
• Molecular Weight: 547.40 g/mol
• Exact Mass: 545.95
• IUPAC Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(F)cc(F)cc4s3)C2c2cccs2)ccc1Br
• InChI: InChI=1S/C23H13BrF2N2O3S2/c1-10-7-11(4-5-13(10)24)20(29)17-19(15-3-2-6-32-15)28(22(31)21(17)30)23-27-18-14(26)8-12(25)9-16(18)33-23/h2-9,19,29H,1H3/b20-17+
• InChIKey: LYRXFMDYUNCTPO-LVZFUZTISA-N
• XLogP: 6.33
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	6.33
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 (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722336) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(F)cc(F)cc4s3)C2c2cccs2)ccc1Br.

What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is LYRXFMDYUNCTPO-LVZFUZTISA-N. The full InChI is InChI=1S/C23H13BrF2N2O3S2/c1-10-7-11(4-5-13(10)24)20(29)17-19(15-3-2-6-32-15)28(22(31)21(17)30)23-27-18-14(26)8-12(25)9-16(18)33-23/h2-9,19,29H,1H3/b20-17+.

What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 547.40 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).