2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

C27H35N3O5S — CID 4735277

About 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 4735277) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• PubChem CID: 4735277
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1
• InChI: InChI=1S/C27H35N3O5S/c1-4-5-14-35-21-9-6-8-20(17-21)23-22(24(31)26-18(2)28-19(3)36-26)25(32)27(33)30(23)11-7-10-29-12-15-34-16-13-29/h6,8-9,17,23,32H,4-5,7,10-16H2,1-3H3
• InChIKey: NTIQOGYJGIQPBQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	4.24
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-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (CID 4735277) is 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is CCCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1.

What is the InChIKey of 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The InChIKey is NTIQOGYJGIQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-4-5-14-35-21-9-6-8-20(17-21)23-22(24(31)26-18(2)28-19(3)36-26)25(32)27(33)30(23)11-7-10-29-12-15-34-16-13-29/h6,8-9,17,23,32H,4-5,7,10-16H2,1-3H3.

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

2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 513.66 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).