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

C25H26N4O4S — CID 5268056

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 5268056) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 5268056
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1
• InChI: InChI=1S/C25H26N4O4S/c1-4-13-33-19-8-5-7-18(14-19)21-20(22(30)24-16(2)27-17(3)34-24)23(31)25(32)29(21)11-6-10-28-12-9-26-15-28/h4-5,7-9,12,14-15,21,31H,1,6,10-11,13H2,2-3H3
• InChIKey: GRSRXCOFENGSTR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 5268056) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1.

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

The InChIKey is GRSRXCOFENGSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-13-33-19-8-5-7-18(14-19)21-20(22(30)24-16(2)27-17(3)34-24)23(31)25(32)29(21)11-6-10-28-12-9-26-15-28/h4-5,7-9,12,14-15,21,31H,1,6,10-11,13H2,2-3H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 478.57 g/mol, XLogP of 4.19, 10 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)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5268056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).