(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H21BrN2O3S — CID 108586980

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108586980) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108586980
• Molecular Formula: C24H21BrN2O3S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.05
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccs2)ccc1Br
• InChI: InChI=1S/C24H21BrN2O3S/c1-14-13-15(6-11-18(14)25)22(28)20-21(19-5-4-12-31-19)27(24(30)23(20)29)17-9-7-16(8-10-17)26(2)3/h4-13,21,28H,1-3H3/b22-20-
• InChIKey: MHTCZSABJQNYBD-XDOYNYLZSA-N
• XLogP: 5.51
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108586980) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccs2)ccc1Br.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is MHTCZSABJQNYBD-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-14-13-15(6-11-18(14)25)22(28)20-21(19-5-4-12-31-19)27(24(30)23(20)29)17-9-7-16(8-10-17)26(2)3/h4-13,21,28H,1-3H3/b22-20-.

What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 497.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).