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

C24H20ClN3O6S — CID 3879799

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3879799) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3879799
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H20ClN3O6S/c1-14-20(23(30)34-11-10-33-2)21(16-6-8-17(25)9-7-16)27-22(29)19(35-24(27)26-14)13-15-4-3-5-18(12-15)28(31)32/h3-9,12-13,21H,10-11H2,1-2H3
• InChIKey: UTLANWUHQPRWCU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3879799) is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is UTLANWUHQPRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-14-20(23(30)34-11-10-33-2)21(16-6-8-17(25)9-7-16)27-22(29)19(35-24(27)26-14)13-15-4-3-5-18(12-15)28(31)32/h3-9,12-13,21H,10-11H2,1-2H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.96 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3879799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).