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

C29H21F3N2O6S — CID 5343590

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343590) has the molecular formula C29H21F3N2O6S and a molecular weight of 582.56 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343590
• Molecular Formula: C29H21F3N2O6S
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.11
• IUPAC Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21F3N2O6S/c1-3-37-27(36)24-15(2)33-28-34(25(24)17-7-9-21-22(12-17)39-14-38-21)26(35)23(41-28)13-19-8-10-20(40-19)16-5-4-6-18(11-16)29(30,31)32/h4-13,25H,3,14H2,1-2H3/b23-13+
• InChIKey: RBGVFFCAZOWUND-YDZHTSKRSA-N
• XLogP: 4.81
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343590) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is RBGVFFCAZOWUND-YDZHTSKRSA-N. The full InChI is InChI=1S/C29H21F3N2O6S/c1-3-37-27(36)24-15(2)33-28-34(25(24)17-7-9-21-22(12-17)39-14-38-21)26(35)23(41-28)13-19-8-10-20(40-19)16-5-4-6-18(11-16)29(30,31)32/h4-13,25H,3,14H2,1-2H3/b23-13+.

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.56 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).