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

C28H20BrF3N2O4S — CID 21171893

About ethyl (2E)-5-(4-bromophenyl)-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-(4-bromophenyl)-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 21171893) has the molecular formula C28H20BrF3N2O4S and a molecular weight of 617.44 g/mol. Its IUPAC name is ethyl (2E)-5-(4-bromophenyl)-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-(4-bromophenyl)-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: 21171893
• Molecular Formula: C28H20BrF3N2O4S
• Molecular Weight: 617.44 g/mol
• Exact Mass: 616.03
• IUPAC Name: ethyl (2E)-5-(4-bromophenyl)-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)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C28H20BrF3N2O4S/c1-3-37-26(36)23-15(2)33-27-34(24(23)16-7-9-19(29)10-8-16)25(35)22(39-27)14-20-11-12-21(38-20)17-5-4-6-18(13-17)28(30,31)32/h4-14,24H,3H2,1-2H3/b22-14+
• InChIKey: JXHZCEQAJOYOGB-HYARGMPZSA-N
• XLogP: 5.84
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.44
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(4-bromophenyl)-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-(4-bromophenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21171893) is ethyl (2E)-5-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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)n2C1c1ccc(Br)cc1.

What is the InChIKey of ethyl (2E)-5-(4-bromophenyl)-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 JXHZCEQAJOYOGB-HYARGMPZSA-N. The full InChI is InChI=1S/C28H20BrF3N2O4S/c1-3-37-26(36)23-15(2)33-27-34(24(23)16-7-9-19(29)10-8-16)25(35)22(39-27)14-20-11-12-21(38-20)17-5-4-6-18(13-17)28(30,31)32/h4-14,24H,3H2,1-2H3/b22-14+.

What are the key properties of ethyl (2E)-5-(4-bromophenyl)-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-(4-bromophenyl)-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 617.44 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-bromophenyl)-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 21171893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).