ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25N3O5S — CID 126014138

About ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126014138) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126014138
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-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(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C30H25N3O5S/c1-4-36-21-12-10-19(11-13-21)27-26(29(35)37-5-2)18(3)32-30-33(27)28(34)25(39-30)16-22-14-15-24(38-22)23-9-7-6-8-20(23)17-31/h6-16,27H,4-5H2,1-3H3/b25-16-/t27-/m0/s1
• InChIKey: OXQYSNUMBQPLET-BIWBSIMWSA-N
• XLogP: 4.33
• TPSA: 106.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126014138) is ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-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(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OXQYSNUMBQPLET-BIWBSIMWSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-4-36-21-12-10-19(11-13-21)27-26(29(35)37-5-2)18(3)32-30-33(27)28(34)25(39-30)16-22-14-15-24(38-22)23-9-7-6-8-20(23)17-31/h6-16,27H,4-5H2,1-3H3/b25-16-/t27-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126014138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).