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

C21H24N4O5S — CID 4735028

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

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 4735028) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 4735028
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccccc2[N+](=O)[O-])s1
• InChI: InChI=1S/C21H24N4O5S/c1-12-20(31-13(2)22-12)18(26)16-17(14-8-5-6-9-15(14)25(29)30)24(21(28)19(16)27)11-7-10-23(3)4/h5-6,8-9,17,27H,7,10-11H2,1-4H3
• InChIKey: XCZPVTHYLYVKLD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	3.20
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]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (CID 4735028) is 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccccc2[N+](=O)[O-])s1.

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

The InChIKey is XCZPVTHYLYVKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-12-20(31-13(2)22-12)18(26)16-17(14-8-5-6-9-15(14)25(29)30)24(21(28)19(16)27)11-7-10-23(3)4/h5-6,8-9,17,27H,7,10-11H2,1-4H3.

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

1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 444.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).