2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H24N2O5S2 — CID 3379279

About 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3379279) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3379279
• Molecular Formula: C24H24N2O5S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.11
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C24H24N2O5S2/c1-3-5-11-31-16-9-8-15(14-17(16)30-4-2)20-19(21(27)18-7-6-12-32-18)22(28)23(29)26(20)24-25-10-13-33-24/h6-10,12-14,20,28H,3-5,11H2,1-2H3
• InChIKey: KTQCQEWYLCMMKV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3379279) is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)cc1OCC.

What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is KTQCQEWYLCMMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-3-5-11-31-16-9-8-15(14-17(16)30-4-2)20-19(21(27)18-7-6-12-32-18)22(28)23(29)26(20)24-25-10-13-33-24/h6-10,12-14,20,28H,3-5,11H2,1-2H3.

What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 484.60 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).