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

C35H27Cl2N3O5S2 — CID 4631990

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4631990) has the molecular formula C35H27Cl2N3O5S2 and a molecular weight of 704.66 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4631990
• Molecular Formula: C35H27Cl2N3O5S2
• Molecular Weight: 704.66 g/mol
• Exact Mass: 703.08
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H27Cl2N3O5S2/c1-2-44-28-18-24(12-17-27(28)45-19-21-6-4-3-5-7-21)30-29(31(41)23-10-15-26(37)16-11-23)32(42)33(43)40(30)34-38-39-35(47-34)46-20-22-8-13-25(36)14-9-22/h3-18,30,41H,2,19-20H2,1H3
• InChIKey: SZPCPHWZFYPVKH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4631990) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCc1ccccc1.

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

The InChIKey is SZPCPHWZFYPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2N3O5S2/c1-2-44-28-18-24(12-17-27(28)45-19-21-6-4-3-5-7-21)30-29(31(41)23-10-15-26(37)16-11-23)32(42)33(43)40(30)34-38-39-35(47-34)46-20-22-8-13-25(36)14-9-22/h3-18,30,41H,2,19-20H2,1H3.

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 704.66 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4631990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).