(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H11BrCl2N2O3S — CID 98165631

About (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98165631) has the molecular formula C20H11BrCl2N2O3S and a molecular weight of 510.20 g/mol. Its IUPAC name is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98165631
• Molecular Formula: C20H11BrCl2N2O3S
• Molecular Weight: 510.20 g/mol
• Exact Mass: 507.91
• IUPAC Name: (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Br)cc1
• InChI: InChI=1S/C20H11BrCl2N2O3S/c21-12-4-1-10(2-5-12)17(26)15-16(11-3-6-13(22)14(23)9-11)25(19(28)18(15)27)20-24-7-8-29-20/h1-9,16,26H/b17-15+/t16-/m1/s1
• InChIKey: GLKMSWGKXIYXCP-IBOXJLQUSA-N
• XLogP: 5.84
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.20
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98165631) is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Br)cc1.

What is the InChIKey of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is GLKMSWGKXIYXCP-IBOXJLQUSA-N. The full InChI is InChI=1S/C20H11BrCl2N2O3S/c21-12-4-1-10(2-5-12)17(26)15-16(11-3-6-13(22)14(23)9-11)25(19(28)18(15)27)20-24-7-8-29-20/h1-9,16,26H/b17-15+/t16-/m1/s1.

What are the key properties of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 510.20 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98165631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).