4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C26H19ClFN3O3S — CID 3427584

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3427584) has the molecular formula C26H19ClFN3O3S and a molecular weight of 507.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3427584
• Molecular Formula: C26H19ClFN3O3S
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.08
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CN(C)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C26H19ClFN3O3S/c1-30(2)18-10-5-14(6-11-18)22-21(23(32)15-3-7-16(27)8-4-15)24(33)25(34)31(22)26-29-19-12-9-17(28)13-20(19)35-26/h3-13,22,32H,1-2H3
• InChIKey: ADSLPWGUBSWBLD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	5.78
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 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3427584) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CN(C)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ADSLPWGUBSWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3S/c1-30(2)18-10-5-14(6-11-18)22-21(23(32)15-3-7-16(27)8-4-15)24(33)25(34)31(22)26-29-19-12-9-17(28)13-20(19)35-26/h3-13,22,32H,1-2H3.

What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 507.97 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3427584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).