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

C31H28ClN3O4S2 — CID 3507622

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3507622) has the molecular formula C31H28ClN3O4S2 and a molecular weight of 606.17 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3507622
• Molecular Formula: C31H28ClN3O4S2
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.12
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C31H28ClN3O4S2/c1-4-15-39-23-13-9-21(10-14-23)26-25(27(36)24-16-18(2)5-6-19(24)3)28(37)29(38)35(26)30-33-34-31(41-30)40-17-20-7-11-22(32)12-8-20/h5-14,16,26,36H,4,15,17H2,1-3H3
• InChIKey: NSYOFMKNXNGKDN-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 3507622) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1.

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

The InChIKey is NSYOFMKNXNGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4S2/c1-4-15-39-23-13-9-21(10-14-23)26-25(27(36)24-16-18(2)5-6-19(24)3)28(37)29(38)35(26)30-33-34-31(41-30)40-17-20-7-11-22(32)12-8-20/h5-14,16,26,36H,4,15,17H2,1-3H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 606.17 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3507622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).