ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27Br2N3O5S — CID 21230419

About ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21230419) has the molecular formula C27H27Br2N3O5S and a molecular weight of 665.40 g/mol. Its IUPAC name is ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21230419
• Molecular Formula: C27H27Br2N3O5S
• Molecular Weight: 665.40 g/mol
• Exact Mass: 663.00
• IUPAC Name: ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-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/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2C1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C27H27Br2N3O5S/c1-4-36-26(34)22-15(2)30-27-32(23(22)16-8-9-20(35-3)18(28)12-16)24(33)21(38-27)14-17-13-19(29)25(37-17)31-10-6-5-7-11-31/h8-9,12-14,23H,4-7,10-11H2,1-3H3/b21-14+
• InChIKey: YSOZVULGWVYEFD-KGENOOAVSA-N
• XLogP: 4.92
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.40
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21230419) is ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-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)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-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/c3cc(Br)c(N4CCCCC4)o3)c(=O)n2C1c1ccc(OC)c(Br)c1.

What is the InChIKey of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSOZVULGWVYEFD-KGENOOAVSA-N. The full InChI is InChI=1S/C27H27Br2N3O5S/c1-4-36-26(34)22-15(2)30-27-32(23(22)16-8-9-20(35-3)18(28)12-16)24(33)21(38-27)14-17-13-19(29)25(37-17)31-10-6-5-7-11-31/h8-9,12-14,23H,4-7,10-11H2,1-3H3/b21-14+.

What are the key properties of ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 665.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-bromo-5-piperidin-1-ylfuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21230419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).