ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H22BrN3O4S — CID 2286134

About ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286134) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2286134
• Molecular Formula: C23H22BrN3O4S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 515.05
• IUPAC Name: ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C23H22BrN3O4S/c1-5-30-22(29)19-13(2)25-23-27(20(19)14-6-8-15(9-7-14)26(3)4)21(28)17(32-23)12-16-10-11-18(24)31-16/h6-12,20H,5H2,1-4H3/b17-12-/t20-/m1/s1
• InChIKey: LYXVPAJXBZBPLQ-MJLBXUHQSA-N
• XLogP: 3.22
• TPSA: 77.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286134) is ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LYXVPAJXBZBPLQ-MJLBXUHQSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-5-30-22(29)19-13(2)25-23-27(20(19)14-6-8-15(9-7-14)26(3)4)21(28)17(32-23)12-16-10-11-18(24)31-16/h6-12,20H,5H2,1-4H3/b17-12-/t20-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 516.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(5-bromofuran-2-yl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).