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

C25H23ClN2O6S — CID 4238172

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4238172) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4238172
• Molecular Formula: C25H23ClN2O6S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.10
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3O)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H23ClN2O6S/c1-14-20(24(31)34-12-11-32-2)21(15-7-9-17(26)10-8-15)28-23(30)19(35-25(28)27-14)13-16-5-4-6-18(33-3)22(16)29/h4-10,13,21,29H,11-12H2,1-3H3
• InChIKey: LVLGCZHVSNIXKQ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4238172) is 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3O)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is LVLGCZHVSNIXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-14-20(24(31)34-12-11-32-2)21(15-7-9-17(26)10-8-15)28-23(30)19(35-25(28)27-14)13-16-5-4-6-18(33-3)22(16)29/h4-10,13,21,29H,11-12H2,1-3H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).