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

C28H29N3O6S — CID 126277716

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126277716) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126277716
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29N3O6S/c1-4-34-27(33)24-17(3)29-28-31(25(24)18-5-7-20-21(13-18)36-15-35-20)26(32)22(38-28)14-19-6-8-23(37-19)30-11-9-16(2)10-12-30/h5-8,13-14,16,25H,4,9-12,15H2,1-3H3/b22-14+/t25-/m0/s1
• InChIKey: JYTWIRUPRCXRBP-MLJBDGAYSA-N
• XLogP: 3.36
• TPSA: 95.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126277716) is ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCC(C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is JYTWIRUPRCXRBP-MLJBDGAYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-4-34-27(33)24-17(3)29-28-31(25(24)18-5-7-20-21(13-18)36-15-35-20)26(32)22(38-28)14-19-6-8-23(37-19)30-11-9-16(2)10-12-30/h5-8,13-14,16,25H,4,9-12,15H2,1-3H3/b22-14+/t25-/m0/s1.

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

ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126277716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).