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

C28H29N5O4S — CID 6319452

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

(4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6319452) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6319452
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C28H29N5O4S/c1-4-5-6-9-16-37-20-13-11-19(12-14-20)24-22(26(35)27(36)33(24)28-31-30-18(3)38-28)25(34)23-17(2)29-21-10-7-8-15-32(21)23/h7-8,10-15,24,34H,4-6,9,16H2,1-3H3/b25-22+
• InChIKey: ABJRLNPZWZTKRS-YYDJUVGSSA-N
• XLogP: 5.39
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6319452) is (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCCCCCOc1ccc(C2/C(=C(\O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nnc(C)s2)cc1.

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

The InChIKey is ABJRLNPZWZTKRS-YYDJUVGSSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-4-5-6-9-16-37-20-13-11-19(12-14-20)24-22(26(35)27(36)33(24)28-31-30-18(3)38-28)25(34)23-17(2)29-21-10-7-8-15-32(21)23/h7-8,10-15,24,34H,4-6,9,16H2,1-3H3/b25-22+.

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

(4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 531.64 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-hexoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6319452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).