3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C29H36N4O5S — CID 4735618

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 4735618) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
• PubChem CID: 4735618
• Molecular Formula: C29H36N4O5S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC
• InChI: InChI=1S/C29H36N4O5S/c1-5-6-7-8-16-38-22-11-10-21(17-23(22)37-4)25-24(26(34)28-19(2)31-20(3)39-28)27(35)29(36)33(25)14-9-13-32-15-12-30-18-32/h10-12,15,17-18,25,35H,5-9,13-14,16H2,1-4H3
• InChIKey: UQYCWLUPLGDTSN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 4735618) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC.

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

The InChIKey is UQYCWLUPLGDTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-5-6-7-8-16-38-22-11-10-21(17-23(22)37-4)25-24(26(34)28-19(2)31-20(3)39-28)27(35)29(36)33(25)14-9-13-32-15-12-30-18-32/h10-12,15,17-18,25,35H,5-9,13-14,16H2,1-4H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 552.70 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).