1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C24H29N3O4S — CID 5268002

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

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 5268002) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 5268002
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C24H29N3O4S/c1-6-14-31-18-10-8-17(9-11-18)20-19(21(28)23-15(2)25-16(3)32-23)22(29)24(30)27(20)13-7-12-26(4)5/h6,8-11,20,29H,1,7,12-14H2,2-5H3
• InChIKey: USMOBEFSNXQDMZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 5268002) is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is USMOBEFSNXQDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-6-14-31-18-10-8-17(9-11-18)20-19(21(28)23-15(2)25-16(3)32-23)22(29)24(30)27(20)13-7-12-26(4)5/h6,8-11,20,29H,1,7,12-14H2,2-5H3.

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

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 455.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5268002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).