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

C33H31Cl2N3O5S2 — CID 6170022

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170022) has the molecular formula C33H31Cl2N3O5S2 and a molecular weight of 684.67 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6170022
• Molecular Formula: C33H31Cl2N3O5S2
• Molecular Weight: 684.67 g/mol
• Exact Mass: 683.11
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC
• InChI: InChI=1S/C33H31Cl2N3O5S2/c1-3-5-8-17-43-25-16-13-21(18-26(25)42-4-2)28-27(29(39)20-11-14-23(34)15-12-20)30(40)31(41)38(28)32-36-37-33(45-32)44-19-22-9-6-7-10-24(22)35/h6-7,9-16,18,28,39H,3-5,8,17,19H2,1-2H3/b29-27+
• InChIKey: MWJVJUMJPDGTQK-ORIPQNMZSA-N
• XLogP: 8.73
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.67
LogP ≤ 5	8.73
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': 'Aliphatic_long_chain', '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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6170022) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC.

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

The InChIKey is MWJVJUMJPDGTQK-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H31Cl2N3O5S2/c1-3-5-8-17-43-25-16-13-21(18-26(25)42-4-2)28-27(29(39)20-11-14-23(34)15-12-20)30(40)31(41)38(28)32-36-37-33(45-32)44-19-22-9-6-7-10-24(22)35/h6-7,9-16,18,28,39H,3-5,8,17,19H2,1-2H3/b29-27+.

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 684.67 g/mol, XLogP of 8.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).