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

C28H20Br2N2O6S — CID 126118282

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

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126118282) has the molecular formula C28H20Br2N2O6S and a molecular weight of 672.35 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126118282
• Molecular Formula: C28H20Br2N2O6S
• Molecular Weight: 672.35 g/mol
• Exact Mass: 669.94
• IUPAC Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H20Br2N2O6S/c1-3-35-27(34)24-14(2)31-28-32(25(24)15-4-8-21-22(10-15)37-13-36-21)26(33)23(39-28)12-17-6-9-20(38-17)18-11-16(29)5-7-19(18)30/h4-12,25H,3,13H2,1-2H3/b23-12+/t25-/m1/s1
• InChIKey: ABHQQBSRNSSGLS-RLGZEVEKSA-N
• XLogP: 5.31
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.35
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126118282) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is ABHQQBSRNSSGLS-RLGZEVEKSA-N. The full InChI is InChI=1S/C28H20Br2N2O6S/c1-3-35-27(34)24-14(2)31-28-32(25(24)15-4-8-21-22(10-15)37-13-36-21)26(33)23(39-28)12-17-6-9-20(38-17)18-11-16(29)5-7-19(18)30/h4-12,25H,3,13H2,1-2H3/b23-12+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 672.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126118282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).