2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one

C21H25N3O4S — CID 4735106

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

2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (PubChem CID 4735106) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• PubChem CID: 4735106
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
• SMILES: COCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-6-8-15(9-7-14)23(3)4)24(10-11-28-5)21(27)19(16)26/h6-9,17,26H,10-11H2,1-5H3
• InChIKey: TUEPYACWKWKSLN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one (CID 4735106) is 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1.

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

The InChIKey is TUEPYACWKWKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12-20(29-13(2)22-12)18(25)16-17(14-6-8-15(9-7-14)23(3)4)24(10-11-28-5)21(27)19(16)26/h6-9,17,26H,10-11H2,1-5H3.

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

2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one has a molecular weight of 415.52 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).