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

C23H21BrN2O6S — CID 2871680

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

ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871680) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871680
• Molecular Formula: C23H21BrN2O6S
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.03
• IUPAC Name: ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Br)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H21BrN2O6S/c1-5-31-22(28)19-12(2)25-23-26(20(19)13-6-8-15(29-3)16(10-13)30-4)21(27)17(33-23)11-14-7-9-18(24)32-14/h6-11,20H,5H2,1-4H3
• InChIKey: PNMITKMVDYXSMB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871680) is ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Br)o3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is PNMITKMVDYXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c1-5-31-22(28)19-12(2)25-23-26(20(19)13-6-8-15(29-3)16(10-13)30-4)21(27)17(33-23)11-14-7-9-18(24)32-14/h6-11,20H,5H2,1-4H3.

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

ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-bromofuran-2-yl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).