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

C29H31N3O5S — CID 98076977

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98076977) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98076977
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1
• InChI: InChI=1S/C29H31N3O5S/c1-4-17-36-21-11-9-20(10-12-21)26-25(28(34)35-5-2)19(3)30-29-32(26)27(33)23(38-29)18-22-13-14-24(37-22)31-15-7-6-8-16-31/h4,9-14,18,26H,1,5-8,15-17H2,2-3H3/b23-18-/t26-/m0/s1
• InChIKey: ZEBAHFWTDHSYJB-JNWJWRTLSA-N
• XLogP: 3.95
• TPSA: 86.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98076977) is ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1.

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

The InChIKey is ZEBAHFWTDHSYJB-JNWJWRTLSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-4-17-36-21-11-9-20(10-12-21)26-25(28(34)35-5-2)19(3)30-29-32(26)27(33)23(38-29)18-22-13-14-24(37-22)31-15-7-6-8-16-31/h4,9-14,18,26H,1,5-8,15-17H2,2-3H3/b23-18-/t26-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98076977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).