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

C31H29N3O4S — CID 124533647

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

ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533647) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533647
• Molecular Formula: C31H29N3O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.19
• IUPAC Name: ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C31H29N3O4S/c1-2-37-30(36)26-27(21-12-6-3-7-13-21)32-31-34(28(26)22-14-8-4-9-15-22)29(35)24(39-31)20-23-16-17-25(38-23)33-18-10-5-11-19-33/h3-4,6-9,12-17,20,28H,2,5,10-11,18-19H2,1H3/b24-20-/t28-/m0/s1
• InChIKey: FZTNFEAYAVLHMF-VXHROTETSA-N
• XLogP: 4.52
• TPSA: 77.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533647) is ethyl (2Z,5S)-3-oxo-5,7-diphenyl-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,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is FZTNFEAYAVLHMF-VXHROTETSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-2-37-30(36)26-27(21-12-6-3-7-13-21)32-31-34(28(26)22-14-8-4-9-15-22)29(35)24(39-31)20-23-16-17-25(38-23)33-18-10-5-11-19-33/h3-4,6-9,12-17,20,28H,2,5,10-11,18-19H2,1H3/b24-20-/t28-/m0/s1.

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

ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-3-oxo-5,7-diphenyl-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).