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

C26H25BrN2O6S — CID 3893256

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

2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3893256) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3893256
• Molecular Formula: C26H25BrN2O6S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.06
• IUPAC Name: 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-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)n2C1c1ccccc1OC
• InChI: InChI=1S/C26H25BrN2O6S/c1-15-22(25(31)35-12-11-32-2)23(18-7-5-6-8-20(18)34-4)29-24(30)21(36-26(29)28-15)14-16-13-17(27)9-10-19(16)33-3/h5-10,13-14,23H,11-12H2,1-4H3
• InChIKey: SACXWHNYCVMFFK-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
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 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3893256) is 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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)n2C1c1ccccc1OC.

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

The InChIKey is SACXWHNYCVMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c1-15-22(25(31)35-12-11-32-2)23(18-7-5-6-8-20(18)34-4)29-24(30)21(36-26(29)28-15)14-16-13-17(27)9-10-19(16)33-3/h5-10,13-14,23H,11-12H2,1-4H3.

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

2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3893256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).