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

C26H26BrN3O6S — CID 21171151

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

ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21171151) has the molecular formula C26H26BrN3O6S and a molecular weight of 588.48 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21171151
• Molecular Formula: C26H26BrN3O6S
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.07
• IUPAC Name: ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-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(Br)c(N4CCOCC4)o3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C26H26BrN3O6S/c1-4-35-25(32)21-15(2)28-26-30(22(21)16-5-7-17(33-3)8-6-16)23(31)20(37-26)14-18-13-19(27)24(36-18)29-9-11-34-12-10-29/h5-8,13-14,22H,4,9-12H2,1-3H3/b20-14+
• InChIKey: HNSJNPVKILRWJK-XSFVSMFZSA-N
• XLogP: 3.00
• TPSA: 95.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21171151) is ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-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(Br)c(N4CCOCC4)o3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is HNSJNPVKILRWJK-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H26BrN3O6S/c1-4-35-25(32)21-15(2)28-26-30(22(21)16-5-7-17(33-3)8-6-16)23(31)20(37-26)14-18-13-19(27)24(36-18)29-9-11-34-12-10-29/h5-8,13-14,22H,4,9-12H2,1-3H3/b20-14+.

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

ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 588.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-bromo-5-morpholin-4-ylfuran-2-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21171151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).