5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C22H18BrN3O3S — CID 3383734

About 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3383734) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3383734
• Molecular Formula: C22H18BrN3O3S
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.03
• IUPAC Name: 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C22H18BrN3O3S/c1-11-4-5-12(2)16(10-11)19(27)17-18(14-6-8-15(23)9-7-14)26(21(29)20(17)28)22-25-24-13(3)30-22/h4-10,17-18H,1-3H3
• InChIKey: HXOOXOQBWKWLHA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 3383734) is 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(Br)cc2)c1.

What is the InChIKey of 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is HXOOXOQBWKWLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-11-4-5-12(2)16(10-11)19(27)17-18(14-6-8-15(23)9-7-14)26(21(29)20(17)28)22-25-24-13(3)30-22/h4-10,17-18H,1-3H3.

What are the key properties of 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 484.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3383734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).