propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22Br2N2O5S — CID 126042104

About propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042104) has the molecular formula C24H22Br2N2O5S and a molecular weight of 610.32 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042104
• Molecular Formula: C24H22Br2N2O5S
• Molecular Weight: 610.32 g/mol
• Exact Mass: 607.96
• IUPAC Name: propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(Br)o4)c(=O)n32)cc1
• InChI: InChI=1S/C24H22Br2N2O5S/c1-5-31-15-8-6-14(7-9-15)20-19(23(30)32-12(2)3)13(4)27-24-28(20)22(29)18(34-24)11-16-10-17(25)21(26)33-16/h6-12,20H,5H2,1-4H3/b18-11+/t20-/m1/s1
• InChIKey: PYCNVBDIKBVECN-BUDOKORBSA-N
• XLogP: 4.70
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.32
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042104) is propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(Br)c(Br)o4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PYCNVBDIKBVECN-BUDOKORBSA-N. The full InChI is InChI=1S/C24H22Br2N2O5S/c1-5-31-15-8-6-14(7-9-15)20-19(23(30)32-12(2)3)13(4)27-24-28(20)22(29)18(34-24)11-16-10-17(25)21(26)33-16/h6-12,20H,5H2,1-4H3/b18-11+/t20-/m1/s1.

What are the key properties of propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-[(4,5-dibromofuran-2-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).