ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H18Br2N2O4S — CID 124535492

About ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535492) has the molecular formula C26H18Br2N2O4S and a molecular weight of 614.32 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535492
• Molecular Formula: C26H18Br2N2O4S
• Molecular Weight: 614.32 g/mol
• Exact Mass: 611.94
• IUPAC Name: ethyl (2E,5S)-2-[(4,5-dibromofuran-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/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C26H18Br2N2O4S/c1-2-33-25(32)20-21(15-9-5-3-6-10-15)29-26-30(22(20)16-11-7-4-8-12-16)24(31)19(35-26)14-17-13-18(27)23(28)34-17/h3-14,22H,2H2,1H3/b19-14+/t22-/m0/s1
• InChIKey: HSRAIBKNMYELPU-SLTDHEAWSA-N
• XLogP: 5.05
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535492) is ethyl (2E,5S)-2-[(4,5-dibromofuran-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 (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4,5-dibromofuran-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/c3cc(Br)c(Br)o3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is HSRAIBKNMYELPU-SLTDHEAWSA-N. The full InChI is InChI=1S/C26H18Br2N2O4S/c1-2-33-25(32)20-21(15-9-5-3-6-10-15)29-26-30(22(20)16-11-7-4-8-12-16)24(31)19(35-26)14-17-13-18(27)23(28)34-17/h3-14,22H,2H2,1H3/b19-14+/t22-/m0/s1.

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

ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.32 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).