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

C27H29N3O3S — CID 108679691

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

1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108679691) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108679691
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(C(C)C)cc2)s1
• InChI: InChI=1S/C27H29N3O3S/c1-15(2)18-7-9-19(10-8-18)23-22(24(31)26-16(3)28-17(4)34-26)25(32)27(33)30(23)21-13-11-20(12-14-21)29(5)6/h7-15,23,32H,1-6H3
• InChIKey: DHOPPSUEPSQZPQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108679691) is 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccc(C(C)C)cc2)s1.

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

The InChIKey is DHOPPSUEPSQZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-15(2)18-7-9-19(10-8-18)23-22(24(31)26-16(3)28-17(4)34-26)25(32)27(33)30(23)21-13-11-20(12-14-21)29(5)6/h7-15,23,32H,1-6H3.

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

1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 475.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108679691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).