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

C33H32ClN3O5S2 — CID 18814527

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

(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18814527) has the molecular formula C33H32ClN3O5S2 and a molecular weight of 650.22 g/mol. Its IUPAC name is (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18814527
• Molecular Formula: C33H32ClN3O5S2
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.15
• IUPAC Name: (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C33H32ClN3O5S2/c1-3-5-8-19-42-25-15-11-21(12-16-25)28-27(29(38)22-13-17-24(18-14-22)41-4-2)30(39)31(40)37(28)32-35-36-33(44-32)43-20-23-9-6-7-10-26(23)34/h6-7,9-18,28,38H,3-5,8,19-20H2,1-2H3/b29-27-
• InChIKey: QPJAXLWSFLXGDF-OHYPFYFLSA-N
• XLogP: 8.08
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.22
LogP ≤ 5	8.08
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 (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 18814527) is (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

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

The InChIKey is QPJAXLWSFLXGDF-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H32ClN3O5S2/c1-3-5-8-19-42-25-15-11-21(12-16-25)28-27(29(38)22-13-17-24(18-14-22)41-4-2)30(39)31(40)37(28)32-35-36-33(44-32)43-20-23-9-6-7-10-26(23)34/h6-7,9-18,28,38H,3-5,8,19-20H2,1-2H3/b29-27-.

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

(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 650.22 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).