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

C21H15Cl2N3O3S2 — CID 44799726

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

(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 44799726) has the molecular formula C21H15Cl2N3O3S2 and a molecular weight of 492.41 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 44799726
• Molecular Formula: C21H15Cl2N3O3S2
• Molecular Weight: 492.41 g/mol
• Exact Mass: 490.99
• IUPAC Name: (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H15Cl2N3O3S2/c1-2-30-21-25-24-20(31-21)26-16(11-3-7-13(22)8-4-11)15(18(28)19(26)29)17(27)12-5-9-14(23)10-6-12/h3-10,16,27H,2H2,1H3/b17-15+
• InChIKey: LGKPCWONVKRAJG-BMRADRMJSA-N
• XLogP: 5.58
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	5.58
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 (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 44799726) is (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)s1.

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

The InChIKey is LGKPCWONVKRAJG-BMRADRMJSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3S2/c1-2-30-21-25-24-20(31-21)26-16(11-3-7-13(22)8-4-11)15(18(28)19(26)29)17(27)12-5-9-14(23)10-6-12/h3-10,16,27H,2H2,1H3/b17-15+.

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

(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 492.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44799726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).