ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H34N4O5S — CID 11839873

About ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11839873) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11839873
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)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(c2ccccc2OC)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1
• InChI: InChI=1S/C29H34N4O5S/c1-5-9-21-25(28(35)37-6-2)26(20-10-7-8-11-22(20)36-4)33-27(34)23(39-29(33)30-21)18-19-12-13-24(38-19)32-16-14-31(3)15-17-32/h7-8,10-13,18,26H,5-6,9,14-17H2,1-4H3/b23-18+
• InChIKey: OEWUZHLXJBVKDD-PTGBLXJZSA-N
• XLogP: 2.93
• TPSA: 89.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11839873) is ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)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)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)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(c2ccccc2OC)n2c(s/c(=C/c3ccc(N4CCN(C)CC4)o3)c2=O)=N1.

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

The InChIKey is OEWUZHLXJBVKDD-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-5-9-21-25(28(35)37-6-2)26(20-10-7-8-11-22(20)36-4)33-27(34)23(39-29(33)30-21)18-19-12-13-24(38-19)32-16-14-31(3)15-17-32/h7-8,10-13,18,26H,5-6,9,14-17H2,1-4H3/b23-18+.

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

ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2-methoxyphenyl)-2-[[5-(4-methylpiperazin-1-yl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11839873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).