ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H24Br2N2O5S — CID 126119293

About ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126119293) has the molecular formula C33H24Br2N2O5S and a molecular weight of 720.44 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126119293
• Molecular Formula: C33H24Br2N2O5S
• Molecular Weight: 720.44 g/mol
• Exact Mass: 717.98
• IUPAC Name: ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C33H24Br2N2O5S/c1-3-41-32(39)28-29(19-8-5-4-6-9-19)36-33-37(30(28)20-10-7-11-22(16-20)40-2)31(38)27(43-33)18-23-13-15-26(42-23)24-17-21(34)12-14-25(24)35/h4-18,30H,3H2,1-2H3/b27-18+/t30-/m1/s1
• InChIKey: CZIREMNDNVHJIE-AHNSQEAUSA-N
• XLogP: 6.73
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.44
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126119293) is ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CZIREMNDNVHJIE-AHNSQEAUSA-N. The full InChI is InChI=1S/C33H24Br2N2O5S/c1-3-41-32(39)28-29(19-8-5-4-6-9-19)36-33-37(30(28)20-10-7-11-22(16-20)40-2)31(38)27(43-33)18-23-13-15-26(42-23)24-17-21(34)12-14-25(24)35/h4-18,30H,3H2,1-2H3/b27-18+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 720.44 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).