ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22Br2N2O5S — CID 126055742

About ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055742) has the molecular formula C24H22Br2N2O5S and a molecular weight of 610.32 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126055742
• Molecular Formula: C24H22Br2N2O5S
• Molecular Weight: 610.32 g/mol
• Exact Mass: 607.96
• IUPAC Name: ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(Br)o3)c2=O)=N1
• InChI: InChI=1S/C24H22Br2N2O5S/c1-4-6-16-20(23(30)32-5-2)21(15-11-13(25)7-9-17(15)31-3)28-22(29)18(34-24(28)27-16)12-14-8-10-19(26)33-14/h7-12,21H,4-6H2,1-3H3/b18-12+/t21-/m1/s1
• InChIKey: ZCEQKLVJIMDBID-MUPHDSPYSA-N
• XLogP: 4.71
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.32
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126055742) is ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(Br)o3)c2=O)=N1.

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

The InChIKey is ZCEQKLVJIMDBID-MUPHDSPYSA-N. The full InChI is InChI=1S/C24H22Br2N2O5S/c1-4-6-16-20(23(30)32-5-2)21(15-11-13(25)7-9-17(15)31-3)28-22(29)18(34-24(28)27-16)12-14-8-10-19(26)33-14/h7-12,21H,4-6H2,1-3H3/b18-12+/t21-/m1/s1.

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

ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.32 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).