4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one

C29H32N2O4S — CID 108585849

About 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one

4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108585849) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
• PubChem CID: 108585849
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCC)cc1
• InChI: InChI=1S/C29H32N2O4S/c1-4-6-10-18-35-22-15-13-20(14-16-22)24-23(26(33)29(34)31(24)17-5-2)25(32)27-19(3)30-28(36-27)21-11-8-7-9-12-21/h7-9,11-16,24,33H,4-6,10,17-18H2,1-3H3
• InChIKey: QZJVZJFAGJAEQL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one (CID 108585849) is 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCC)cc1.

What is the InChIKey of 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one?

The InChIKey is QZJVZJFAGJAEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-4-6-10-18-35-22-15-13-20(14-16-22)24-23(26(33)29(34)31(24)17-5-2)25(32)27-19(3)30-28(36-27)21-11-8-7-9-12-21/h7-9,11-16,24,33H,4-6,10,17-18H2,1-3H3.

What are the key properties of 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one?

4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 504.65 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).