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

C26H25BrN2O5S — CID 126040843

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

methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040843) has the molecular formula C26H25BrN2O5S and a molecular weight of 557.47 g/mol. Its IUPAC name is methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040843
• Molecular Formula: C26H25BrN2O5S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.07
• IUPAC Name: methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC
• InChI: InChI=1S/C26H25BrN2O5S/c1-5-18-21(25(31)33-4)22(16-10-8-7-9-11-16)29-24(30)20(35-26(29)28-18)14-15-12-17(27)23(32-3)19(13-15)34-6-2/h7-14,22H,5-6H2,1-4H3/b20-14+/t22-/m0/s1
• InChIKey: HMSDBWZFLDAHJO-FGGAIWKESA-N
• XLogP: 3.97
• 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	557.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040843) is methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OC.

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

The InChIKey is HMSDBWZFLDAHJO-FGGAIWKESA-N. The full InChI is InChI=1S/C26H25BrN2O5S/c1-5-18-21(25(31)33-4)22(16-10-8-7-9-11-16)29-24(30)20(35-26(29)28-18)14-15-12-17(27)23(32-3)19(13-15)34-6-2/h7-14,22H,5-6H2,1-4H3/b20-14+/t22-/m0/s1.

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

methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).