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

C27H26BrN3O7S — CID 3988621

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

2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3988621) has the molecular formula C27H26BrN3O7S and a molecular weight of 616.49 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3988621
• Molecular Formula: C27H26BrN3O7S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.07
• IUPAC Name: 2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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)ccc3OCC(N)=O)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C27H26BrN3O7S/c1-15-23(26(34)37-11-10-35-2)24(18-6-4-5-7-20(18)36-3)31-25(33)21(39-27(31)30-15)13-16-12-17(28)8-9-19(16)38-14-22(29)32/h4-9,12-13,24H,10-11,14H2,1-3H3,(H2,29,32)
• InChIKey: HESQRXWHZYZSIF-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 131.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	2.06
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-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3988621) is 2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]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)ccc3OCC(N)=O)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is HESQRXWHZYZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O7S/c1-15-23(26(34)37-11-10-35-2)24(18-6-4-5-7-20(18)36-3)31-25(33)21(39-27(31)30-15)13-16-12-17(28)8-9-19(16)38-14-22(29)32/h4-9,12-13,24H,10-11,14H2,1-3H3,(H2,29,32).

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

2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.49 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3988621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).