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

C29H39N3O5S — CID 4735288

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 4735288) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• PubChem CID: 4735288
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C29H39N3O5S/c1-4-5-6-7-17-37-23-11-9-22(10-12-23)25-24(26(33)28-20(2)30-21(3)38-28)27(34)29(35)32(25)14-8-13-31-15-18-36-19-16-31/h9-12,25,34H,4-8,13-19H2,1-3H3
• InChIKey: UVDQWWYQEXUVKT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	5.02
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (CID 4735288) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1.

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

The InChIKey is UVDQWWYQEXUVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-4-5-6-7-17-37-23-11-9-22(10-12-23)25-24(26(33)28-20(2)30-21(3)38-28)27(34)29(35)32(25)14-8-13-31-15-18-36-19-16-31/h9-12,25,34H,4-8,13-19H2,1-3H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 541.71 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).