ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H19BrN2O4S — CID 124557098

About ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557098) has the molecular formula C26H19BrN2O4S and a molecular weight of 535.42 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557098
• Molecular Formula: C26H19BrN2O4S
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.02
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C26H19BrN2O4S/c1-2-32-25(31)21-22(16-9-5-3-6-10-16)28-26-29(23(21)17-11-7-4-8-12-17)24(30)19(34-26)15-18-13-14-20(27)33-18/h3-15,23H,2H2,1H3/b19-15-/t23-/m0/s1
• InChIKey: DGOKKUDIOXMEKY-PFFSESEHSA-N
• XLogP: 4.29
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557098) is ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is DGOKKUDIOXMEKY-PFFSESEHSA-N. The full InChI is InChI=1S/C26H19BrN2O4S/c1-2-32-25(31)21-22(16-9-5-3-6-10-16)28-26-29(23(21)17-11-7-4-8-12-17)24(30)19(34-26)15-18-13-14-20(27)33-18/h3-15,23H,2H2,1H3/b19-15-/t23-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).