5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H20BrCl2N3O3S2 — CID 3530809

About 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3530809) has the molecular formula C28H20BrCl2N3O3S2 and a molecular weight of 661.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3530809
• Molecular Formula: C28H20BrCl2N3O3S2
• Molecular Weight: 661.43 g/mol
• Exact Mass: 658.95
• IUPAC Name: 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)C2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C28H20BrCl2N3O3S2/c1-14-3-4-15(2)20(11-14)24(35)22-23(16-5-8-18(29)9-6-16)34(26(37)25(22)36)27-32-33-28(39-27)38-13-17-7-10-19(30)12-21(17)31/h3-12,23,35H,13H2,1-2H3
• InChIKey: QUQIINYCABENQJ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.43
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3530809) is 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)C2c2ccc(Br)cc2)c1.

What is the InChIKey of 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is QUQIINYCABENQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrCl2N3O3S2/c1-14-3-4-15(2)20(11-14)24(35)22-23(16-5-8-18(29)9-6-16)34(26(37)25(22)36)27-32-33-28(39-27)38-13-17-7-10-19(30)12-21(17)31/h3-12,23,35H,13H2,1-2H3.

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

5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 661.43 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3530809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).