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

C25H22BrClN2O5S — CID 4542558

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

2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4542558) has the molecular formula C25H22BrClN2O5S and a molecular weight of 577.88 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4542558
• Molecular Formula: C25H22BrClN2O5S
• Molecular Weight: 577.88 g/mol
• Exact Mass: 576.01
• IUPAC Name: 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H22BrClN2O5S/c1-14-21(24(31)34-11-10-32-2)22(15-4-7-18(27)8-5-15)29-23(30)20(35-25(29)28-14)13-16-12-17(26)6-9-19(16)33-3/h4-9,12-13,22H,10-11H2,1-3H3
• InChIKey: AVIDQWCQHLQIKW-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.88
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4542558) is 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is AVIDQWCQHLQIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O5S/c1-14-21(24(31)34-11-10-32-2)22(15-4-7-18(27)8-5-15)29-23(30)20(35-25(29)28-14)13-16-12-17(26)6-9-19(16)33-3/h4-9,12-13,22H,10-11H2,1-3H3.

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

2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.88 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4542558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).