5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C23H22N4O4S — CID 3260333

About 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3260333) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3260333
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(C)s2)c1
• InChI: InChI=1S/C23H22N4O4S/c1-3-4-12-31-17-7-5-6-16(13-17)19-18(20(28)15-8-10-24-11-9-15)21(29)22(30)27(19)23-26-25-14(2)32-23/h5-11,13,19,28H,3-4,12H2,1-2H3
• InChIKey: STBUAHPMHATPKO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.05
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'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 3260333) is 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nnc(C)s2)c1.

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

The InChIKey is STBUAHPMHATPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-4-12-31-17-7-5-6-16(13-17)19-18(20(28)15-8-10-24-11-9-15)21(29)22(30)27(19)23-26-25-14(2)32-23/h5-11,13,19,28H,3-4,12H2,1-2H3.

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

5-(3-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 450.52 g/mol, XLogP of 4.05, 7 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(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3260333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).