1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C32H34N4O6S — CID 5269598

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5269598) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5269598
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC
• InChI: InChI=1S/C32H34N4O6S/c1-6-8-11-16-42-22-14-13-21(17-23(22)41-7-2)27-25(28(38)26-18(3)33-24-12-9-10-15-35(24)26)29(39)31(40)36(27)32-34-19(4)30(43-32)20(5)37/h9-10,12-15,17,27,38H,6-8,11,16H2,1-5H3
• InChIKey: RJEDYGJZYVGAMN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
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': '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 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5269598) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OCC.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is RJEDYGJZYVGAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-6-8-11-16-42-22-14-13-21(17-23(22)41-7-2)27-25(28(38)26-18(3)33-24-12-9-10-15-35(24)26)29(39)31(40)36(27)32-34-19(4)30(43-32)20(5)37/h9-10,12-15,17,27,38H,6-8,11,16H2,1-5H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 602.71 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5269598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).