2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C27H37N3O4S — CID 4735794

About 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one

2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4735794) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4735794
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1
• InChI: InChI=1S/C27H37N3O4S/c1-6-9-17-34-21-13-11-20(12-14-21)23-22(24(31)26-18(4)28-19(5)35-26)25(32)27(33)30(23)16-10-15-29(7-2)8-3/h11-14,23,32H,6-10,15-17H2,1-5H3
• InChIKey: XEMZSFYDUNYBFG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 4735794) is 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(CC)CC)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is XEMZSFYDUNYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-6-9-17-34-21-13-11-20(12-14-21)23-22(24(31)26-18(4)28-19(5)35-26)25(32)27(33)30(23)16-10-15-29(7-2)8-3/h11-14,23,32H,6-10,15-17H2,1-5H3.

What are the key properties of 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 499.68 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4735794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).