2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C24H30N2O6S — CID 4735076

About 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 4735076) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• PubChem CID: 4735076
• Molecular Formula: C24H30N2O6S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.18
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCOC)cc1OC
• InChI: InChI=1S/C24H30N2O6S/c1-6-7-11-32-17-9-8-16(13-18(17)31-5)20-19(21(27)23-14(2)25-15(3)33-23)22(28)24(29)26(20)10-12-30-4/h8-9,13,20,28H,6-7,10-12H2,1-5H3
• InChIKey: GRAHGTFXCNZMJJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	4.17
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-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 4735076) is 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCOC)cc1OC.

What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

The InChIKey is GRAHGTFXCNZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-6-7-11-32-17-9-8-16(13-18(17)31-5)20-19(21(27)23-14(2)25-15(3)33-23)22(28)24(29)26(20)10-12-30-4/h8-9,13,20,28H,6-7,10-12H2,1-5H3.

What are the key properties of 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one?

2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 474.58 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).