5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C35H30FN3O4S2 — CID 73259981

About 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 73259981) has the molecular formula C35H30FN3O4S2 and a molecular weight of 639.77 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 73259981
• Molecular Formula: C35H30FN3O4S2
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.17
• IUPAC Name: 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1
• InChI: InChI=1S/C35H30FN3O4S2/c1-3-4-18-43-26-16-14-23(15-17-26)30-29(31(40)24-13-12-21(2)28(36)19-24)32(41)33(42)39(30)34-37-38-35(45-34)44-20-25-10-7-9-22-8-5-6-11-27(22)25/h5-17,19,30,40H,3-4,18,20H2,1-2H3
• InChIKey: GYHUJCHIEOXHRC-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 73259981) is 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1.

What is the InChIKey of 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is GYHUJCHIEOXHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O4S2/c1-3-4-18-43-26-16-14-23(15-17-26)30-29(31(40)24-13-12-21(2)28(36)19-24)32(41)33(42)39(30)34-37-38-35(45-34)44-20-25-10-7-9-22-8-5-6-11-27(22)25/h5-17,19,30,40H,3-4,18,20H2,1-2H3.

What are the key properties of 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 639.77 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 73259981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).