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

C29H23F3N2O5S — CID 98093743

About ethyl (2E,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-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 98093743) has the molecular formula C29H23F3N2O5S and a molecular weight of 568.57 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-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: 98093743
• Molecular Formula: C29H23F3N2O5S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.13
• IUPAC Name: ethyl (2E,5S)-5-(3-methoxyphenyl)-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)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H23F3N2O5S/c1-4-38-27(36)24-16(2)33-28-34(25(24)18-8-6-10-20(14-18)37-3)26(35)23(40-28)15-21-11-12-22(39-21)17-7-5-9-19(13-17)29(30,31)32/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1
• InChIKey: HUNIWVVJQVGTBW-XXMKCSCWSA-N
• XLogP: 5.09
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093743) is ethyl (2E,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-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)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5S)-5-(3-methoxyphenyl)-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 HUNIWVVJQVGTBW-XXMKCSCWSA-N. The full InChI is InChI=1S/C29H23F3N2O5S/c1-4-38-27(36)24-16(2)33-28-34(25(24)18-8-6-10-20(14-18)37-3)26(35)23(40-28)15-21-11-12-22(39-21)17-7-5-9-19(13-17)29(30,31)32/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(3-methoxyphenyl)-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,5S)-5-(3-methoxyphenyl)-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 568.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-methoxyphenyl)-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 98093743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).