(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C36H32ClN3O5S2 — CID 6169917

About (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6169917) has the molecular formula C36H32ClN3O5S2 and a molecular weight of 686.26 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6169917
• Molecular Formula: C36H32ClN3O5S2
• Molecular Weight: 686.26 g/mol
• Exact Mass: 685.15
• IUPAC Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC
• InChI: InChI=1S/C36H32ClN3O5S2/c1-3-5-19-45-28-18-15-24(20-29(28)44-4-2)31-30(32(41)23-13-16-26(37)17-14-23)33(42)34(43)40(31)35-38-39-36(47-35)46-21-25-11-8-10-22-9-6-7-12-27(22)25/h6-18,20,31,41H,3-5,19,21H2,1-2H3/b32-30+
• InChIKey: ZFKBNRCUOLUSDD-NHQGMKOOSA-N
• XLogP: 8.84
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.26
LogP ≤ 5	8.84
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)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 6169917) is (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OCC.

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

The InChIKey is ZFKBNRCUOLUSDD-NHQGMKOOSA-N. The full InChI is InChI=1S/C36H32ClN3O5S2/c1-3-5-19-45-28-18-15-24(20-29(28)44-4-2)31-30(32(41)23-13-16-26(37)17-14-23)33(42)34(43)40(31)35-38-39-36(47-35)46-21-25-11-8-10-22-9-6-7-12-27(22)25/h6-18,20,31,41H,3-5,19,21H2,1-2H3/b32-30+.

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

(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 686.26 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6169917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).