4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione

C38H42ClN3O6S2 — CID 3326883

About 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3326883) has the molecular formula C38H42ClN3O6S2 and a molecular weight of 736.36 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3326883
• Molecular Formula: C38H42ClN3O6S2
• Molecular Weight: 736.36 g/mol
• Exact Mass: 735.22
• IUPAC Name: 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OC
• InChI: InChI=1S/C38H42ClN3O6S2/c1-4-6-8-9-12-22-48-30-20-17-26(23-31(30)46-3)33-32(34(43)25-15-18-28(19-16-25)47-21-7-5-2)35(44)36(45)42(33)37-40-41-38(50-37)49-24-27-13-10-11-14-29(27)39/h10-11,13-20,23,33,43H,4-9,12,21-22,24H2,1-3H3
• InChIKey: MUPOALNHUORGOK-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.36
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 3326883) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCCCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OC.

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

The InChIKey is MUPOALNHUORGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O6S2/c1-4-6-8-9-12-22-48-30-20-17-26(23-31(30)46-3)33-32(34(43)25-15-18-28(19-16-25)47-21-7-5-2)35(44)36(45)42(33)37-40-41-38(50-37)49-24-27-13-10-11-14-29(27)39/h10-11,13-20,23,33,43H,4-9,12,21-22,24H2,1-3H3.

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

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 736.36 g/mol, XLogP of 9.65, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-heptoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3326883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).