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

C24H32N4O3S — CID 4735393

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

1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4735393) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4735393
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C24H32N4O3S/c1-7-27(8-2)13-14-28-20(17-9-11-18(12-10-17)26(5)6)19(22(30)24(28)31)21(29)23-15(3)25-16(4)32-23/h9-12,20,30H,7-8,13-14H2,1-6H3
• InChIKey: JJLVFXKVGIVOMZ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	3.75
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 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 4735393) is 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccc(N(C)C)cc1.

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

The InChIKey is JJLVFXKVGIVOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-7-27(8-2)13-14-28-20(17-9-11-18(12-10-17)26(5)6)19(22(30)24(28)31)21(29)23-15(3)25-16(4)32-23/h9-12,20,30H,7-8,13-14H2,1-6H3.

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

1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 456.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4735393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).