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

C27H27BrN2O6S — CID 5343826

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

ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343826) has the molecular formula C27H27BrN2O6S and a molecular weight of 587.49 g/mol. Its IUPAC name is ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343826
• Molecular Formula: C27H27BrN2O6S
• Molecular Weight: 587.49 g/mol
• Exact Mass: 586.08
• IUPAC Name: ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C27H27BrN2O6S/c1-6-35-21-14-18(28)16(12-20(21)34-5)13-22-25(31)30-24(17-10-8-9-11-19(17)33-4)23(26(32)36-7-2)15(3)29-27(30)37-22/h8-14,24H,6-7H2,1-5H3/b22-13+
• InChIKey: SSFFIXBEMWROIQ-LPYMAVHISA-N
• XLogP: 3.98
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343826) is ethyl (2E)-2-[(2-bromo-4-ethoxy-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 ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is SSFFIXBEMWROIQ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H27BrN2O6S/c1-6-35-21-14-18(28)16(12-20(21)34-5)13-22-25(31)30-24(17-10-8-9-11-19(17)33-4)23(26(32)36-7-2)15(3)29-27(30)37-22/h8-14,24H,6-7H2,1-5H3/b22-13+.

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

ethyl (2E)-2-[(2-bromo-4-ethoxy-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 587.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(2-bromo-4-ethoxy-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 5343826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).