2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27BrN2O6S — CID 126024999

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

2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126024999) has the molecular formula C27H27BrN2O6S and a molecular weight of 587.49 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126024999
• Molecular Formula: C27H27BrN2O6S
• Molecular Weight: 587.49 g/mol
• Exact Mass: 586.08
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21
• InChI: InChI=1S/C27H27BrN2O6S/c1-5-35-24-19(7-6-8-20(24)34-4)23-22(26(32)36-14-13-33-3)16(2)29-27-30(23)25(31)21(37-27)15-17-9-11-18(28)12-10-17/h6-12,15,23H,5,13-14H2,1-4H3/b21-15+/t23-/m0/s1
• InChIKey: UXKXVRNMFWGEQL-QFVBLGFASA-N
• XLogP: 3.59
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	3.59
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 (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126024999) is 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n21.

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

The InChIKey is UXKXVRNMFWGEQL-QFVBLGFASA-N. The full InChI is InChI=1S/C27H27BrN2O6S/c1-5-35-24-19(7-6-8-20(24)34-4)23-22(26(32)36-14-13-33-3)16(2)29-27-30(23)25(31)21(37-27)15-17-9-11-18(28)12-10-17/h6-12,15,23H,5,13-14H2,1-4H3/b21-15+/t23-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126024999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).