(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C25H24ClN3O5S — CID 6169490

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6169490) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6169490
• Molecular Formula: C25H24ClN3O5S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.11
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC
• InChI: InChI=1S/C25H24ClN3O5S/c1-4-12-34-18-11-8-16(13-19(18)33-5-2)21-20(22(30)15-6-9-17(26)10-7-15)23(31)24(32)29(21)25-28-27-14(3)35-25/h6-11,13,21,30H,4-5,12H2,1-3H3/b22-20+
• InChIKey: KAIHCJKEKJUWLI-LSDHQDQOSA-N
• XLogP: 5.31
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	5.31
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6169490) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OCC.

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

The InChIKey is KAIHCJKEKJUWLI-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-4-12-34-18-11-8-16(13-19(18)33-5-2)21-20(22(30)15-6-9-17(26)10-7-15)23(31)24(32)29(21)25-28-27-14(3)35-25/h6-11,13,21,30H,4-5,12H2,1-3H3/b22-20+.

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 514.00 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6169490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).