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

C35H31N3O4S2 — CID 3405861

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

5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 3405861) has the molecular formula C35H31N3O4S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 3405861
• Molecular Formula: C35H31N3O4S2
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.18
• IUPAC Name: 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1
• InChI: InChI=1S/C35H31N3O4S2/c1-3-4-19-42-27-13-8-11-25(20-27)30-29(31(39)24-17-15-22(2)16-18-24)32(40)33(41)38(30)34-36-37-35(44-34)43-21-26-12-7-10-23-9-5-6-14-28(23)26/h5-18,20,30,39H,3-4,19,21H2,1-2H3
• InChIKey: XXYMMJCOCQAJSV-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	8.10
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-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 3405861) is 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is CCCCOc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1.

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

The InChIKey is XXYMMJCOCQAJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O4S2/c1-3-4-19-42-27-13-8-11-25(20-27)30-29(31(39)24-17-15-22(2)16-18-24)32(40)33(41)38(30)34-36-37-35(44-34)43-21-26-12-7-10-23-9-5-6-14-28(23)26/h5-18,20,30,39H,3-4,19,21H2,1-2H3.

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

5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 621.78 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3405861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).