1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C31H27N5O4S2 — CID 5269637

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5269637) has the molecular formula C31H27N5O4S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5269637
• Molecular Formula: C31H27N5O4S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.15
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C31H27N5O4S2/c1-3-16-40-22-13-9-12-21(17-22)26-24(27(37)25-19(2)32-23-14-7-8-15-35(23)25)28(38)29(39)36(26)30-33-34-31(42-30)41-18-20-10-5-4-6-11-20/h4-15,17,26,37H,3,16,18H2,1-2H3
• InChIKey: OZSDUTXSJZFZHE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	6.20
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': '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 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 5269637) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1.

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

The InChIKey is OZSDUTXSJZFZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S2/c1-3-16-40-22-13-9-12-21(17-22)26-24(27(37)25-19(2)32-23-14-7-8-15-35(23)25)28(38)29(39)36(26)30-33-34-31(42-30)41-18-20-10-5-4-6-11-20/h4-15,17,26,37H,3,16,18H2,1-2H3.

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 597.72 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5269637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).