2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C34H35N3O3S — CID 108711423

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

2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108711423) has the molecular formula C34H35N3O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108711423
• Molecular Formula: C34H35N3O3S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2Cc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C34H35N3O3S/c1-6-36(7-2)27-17-15-24(16-18-27)29-28(30(38)32-23(5)35-33(41-32)25-11-9-8-10-12-25)31(39)34(40)37(29)20-26-19-21(3)13-14-22(26)4/h8-19,29,39H,6-7,20H2,1-5H3
• InChIKey: VNWCGTDTMHYOHW-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108711423) is 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2Cc2cc(C)ccc2C)cc1.

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

The InChIKey is VNWCGTDTMHYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3S/c1-6-36(7-2)27-17-15-24(16-18-27)29-28(30(38)32-23(5)35-33(41-32)25-11-9-8-10-12-25)31(39)34(40)37(29)20-26-19-21(3)13-14-22(26)4/h8-19,29,39H,6-7,20H2,1-5H3.

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

2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 565.74 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108711423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).