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

C27H29N3O5S — CID 2289958

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

ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2289958) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2289958
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H29N3O5S/c1-4-34-26(32)23-17(2)28-27-30(24(23)18-8-10-19(33-3)11-9-18)25(31)21(36-27)16-20-12-13-22(35-20)29-14-6-5-7-15-29/h8-13,16,24H,4-7,14-15H2,1-3H3/b21-16-/t24-/m1/s1
• InChIKey: LBMMIZVFUFKVHF-OFVJEAJMSA-N
• XLogP: 3.39
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2289958) is ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is LBMMIZVFUFKVHF-OFVJEAJMSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-4-34-26(32)23-17(2)28-27-30(24(23)18-8-10-19(33-3)11-9-18)25(31)21(36-27)16-20-12-13-22(35-20)29-14-6-5-7-15-29/h8-13,16,24H,4-7,14-15H2,1-3H3/b21-16-/t24-/m1/s1.

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

ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2289958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).