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

C30H24Br2N2O6S — CID 126126334

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126126334) has the molecular formula C30H24Br2N2O6S and a molecular weight of 700.41 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126126334
• Molecular Formula: C30H24Br2N2O6S
• Molecular Weight: 700.41 g/mol
• Exact Mass: 697.97
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c2=O)=N1
• InChI: InChI=1S/C30H24Br2N2O6S/c1-3-5-21-26(29(36)37-4-2)27(16-6-10-23-24(12-16)39-15-38-23)34-28(35)25(41-30(34)33-21)14-18-8-11-22(40-18)19-13-17(31)7-9-20(19)32/h6-14,27H,3-5,15H2,1-2H3/b25-14+/t27-/m0/s1
• InChIKey: SGCLDXQCCDRILI-XGLZOBASSA-N
• XLogP: 6.09
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.41
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126126334) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(-c4cc(Br)ccc4Br)o3)c2=O)=N1.

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

The InChIKey is SGCLDXQCCDRILI-XGLZOBASSA-N. The full InChI is InChI=1S/C30H24Br2N2O6S/c1-3-5-21-26(29(36)37-4-2)27(16-6-10-23-24(12-16)39-15-38-23)34-28(35)25(41-30(34)33-21)14-18-8-11-22(40-18)19-13-17(31)7-9-20(19)32/h6-14,27H,3-5,15H2,1-2H3/b25-14+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 700.41 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126126334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).