1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C29H25N3O3S2 — CID 3463371

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 3463371) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3463371
• Molecular Formula: C29H25N3O3S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.13
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C29H25N3O3S2/c1-17-10-13-21(14-11-17)24-23(25(33)22-15-18(2)9-12-19(22)3)26(34)27(35)32(24)28-30-31-29(37-28)36-16-20-7-5-4-6-8-20/h4-15,24,33H,16H2,1-3H3
• InChIKey: VYPGIMDVGNMKAH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.38
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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 3463371) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

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

The InChIKey is VYPGIMDVGNMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-17-10-13-21(14-11-17)24-23(25(33)22-15-18(2)9-12-19(22)3)26(34)27(35)32(24)28-30-31-29(37-28)36-16-20-7-5-4-6-8-20/h4-15,24,33H,16H2,1-3H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 527.67 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3463371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).