1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C26H26N4O5S — CID 5267478

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

1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 5267478) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 5267478
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N4O5S/c1-16-24(36-25(27-16)18-8-5-4-6-9-18)22(31)20-21(17-10-12-19(13-11-17)30(34)35)29(26(33)23(20)32)15-7-14-28(2)3/h4-6,8-13,21,32H,7,14-15H2,1-3H3
• InChIKey: AQFXPWPDOWLFTH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 5267478) is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AQFXPWPDOWLFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-16-24(36-25(27-16)18-8-5-4-6-9-18)22(31)20-21(17-10-12-19(13-11-17)30(34)35)29(26(33)23(20)32)15-7-14-28(2)3/h4-6,8-13,21,32H,7,14-15H2,1-3H3.

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

1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 506.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5267478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).