5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

C26H20N4O4S2 — CID 3255213

About 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione

5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 3255213) has the molecular formula C26H20N4O4S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 3255213
• Molecular Formula: C26H20N4O4S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.09
• IUPAC Name: 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3cccc(O)c3)s2)cc1
• InChI: InChI=1S/C26H20N4O4S2/c1-15-5-7-16(8-6-15)14-35-26-29-28-25(36-26)30-21(18-3-2-4-19(31)13-18)20(23(33)24(30)34)22(32)17-9-11-27-12-10-17/h2-13,21,31-32H,14H2,1H3
• InChIKey: KLACCHMVTVHHLW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 116.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione (CID 3255213) is 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3cccc(O)c3)s2)cc1.

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

The InChIKey is KLACCHMVTVHHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c1-15-5-7-16(8-6-15)14-35-26-29-28-25(36-26)30-21(18-3-2-4-19(31)13-18)20(23(33)24(30)34)22(32)17-9-11-27-12-10-17/h2-13,21,31-32H,14H2,1H3.

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

5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 516.60 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3255213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).