2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H28N4O7S — CID 42829937

About 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829937) has the molecular formula C24H28N4O7S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829937
• Molecular Formula: C24H28N4O7S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H28N4O7S/c1-15-21(23(30)35-11-10-33-2)22(16-5-7-17(8-6-16)28(31)32)27-18(14-36-24(27)26-15)12-20(29)25-13-19-4-3-9-34-19/h5-8,14,19,22H,3-4,9-13H2,1-2H3,(H,25,29)
• InChIKey: OQFSSFOPXPDTRV-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 132.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829937) is 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CCCO3)N2C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OQFSSFOPXPDTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7S/c1-15-21(23(30)35-11-10-33-2)22(16-5-7-17(8-6-16)28(31)32)27-18(14-36-24(27)26-15)12-20(29)25-13-19-4-3-9-34-19/h5-8,14,19,22H,3-4,9-13H2,1-2H3,(H,25,29).

What are the key properties of 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-5-(4-nitrophenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).