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

C26H25BrN2O7S — CID 5134136

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

2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5134136) has the molecular formula C26H25BrN2O7S and a molecular weight of 589.46 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5134136
• Molecular Formula: C26H25BrN2O7S
• Molecular Weight: 589.46 g/mol
• Exact Mass: 588.06
• IUPAC Name: 2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-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)c(O)c(OC)c3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C26H25BrN2O7S/c1-14-21(25(32)36-10-9-33-2)22(16-7-5-6-8-18(16)34-3)29-24(31)20(37-26(29)28-14)13-15-11-17(27)23(30)19(12-15)35-4/h5-8,11-13,22,30H,9-10H2,1-4H3
• InChIKey: BSQRDXMIDHXVNW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3-bromo-4-hydroxy-5-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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5134136) is 2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-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-[(3-bromo-4-hydroxy-5-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-[(3-bromo-4-hydroxy-5-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)c(O)c(OC)c3)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is BSQRDXMIDHXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O7S/c1-14-21(25(32)36-10-9-33-2)22(16-7-5-6-8-18(16)34-3)29-24(31)20(37-26(29)28-14)13-15-11-17(27)23(30)19(12-15)35-4/h5-8,11-13,22,30H,9-10H2,1-4H3.

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

2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5134136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).