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

C25H23BrN2O5S — CID 17132230

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

methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 17132230) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 17132230
• Molecular Formula: C25H23BrN2O5S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.05
• IUPAC Name: methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(Br)cc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C25H23BrN2O5S/c1-5-33-22-17(26)11-15(12-18(22)31-3)13-19-23(29)28-21(16-9-7-6-8-10-16)20(24(30)32-4)14(2)27-25(28)34-19/h6-13,21H,5H2,1-4H3/b19-13-
• InChIKey: BUTNEOLYHLKWEV-UYRXBGFRSA-N
• XLogP: 3.58
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 17132230) is methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(Br)cc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC.

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

The InChIKey is BUTNEOLYHLKWEV-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c1-5-33-22-17(26)11-15(12-18(22)31-3)13-19-23(29)28-21(16-9-7-6-8-10-16)20(24(30)32-4)14(2)27-25(28)34-19/h6-13,21H,5H2,1-4H3/b19-13-.

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

methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 17132230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).