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

C29H23Cl2N3O5S2 — CID 3530818

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3530818) has the molecular formula C29H23Cl2N3O5S2 and a molecular weight of 628.56 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3530818
• Molecular Formula: C29H23Cl2N3O5S2
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.05
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1O
• InChI: InChI=1S/C29H23Cl2N3O5S2/c1-14-4-5-15(2)19(10-14)25(36)23-24(16-7-9-21(35)22(11-16)39-3)34(27(38)26(23)37)28-32-33-29(41-28)40-13-17-6-8-18(30)12-20(17)31/h4-12,24,35-36H,13H2,1-3H3
• InChIKey: ASJSBGHGYULMAE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
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 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 3530818) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1O.

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

The InChIKey is ASJSBGHGYULMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O5S2/c1-14-4-5-15(2)19(10-14)25(36)23-24(16-7-9-21(35)22(11-16)39-3)34(27(38)26(23)37)28-32-33-29(41-28)40-13-17-6-8-18(30)12-20(17)31/h4-12,24,35-36H,13H2,1-3H3.

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 628.56 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3530818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).