ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H29F3N4O5S2 — CID 126280347

About ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126280347) has the molecular formula C35H29F3N4O5S2 and a molecular weight of 706.77 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126280347
• Molecular Formula: C35H29F3N4O5S2
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.15
• IUPAC Name: ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c2=O)=N1
• InChI: InChI=1S/C35H29F3N4O5S2/c1-4-10-24-29(32(44)46-5-2)30(21-13-9-14-22(17-21)45-3)42-31(43)26(48-34(42)40-24)18-23-15-16-28(47-23)49-33-39-25(20-11-7-6-8-12-20)19-27(41-33)35(36,37)38/h6-9,11-19,30H,4-5,10H2,1-3H3/b26-18+/t30-/m1/s1
• InChIKey: NKQQQCQCYSWKEE-AYMIJMNYSA-N
• XLogP: 6.81
• TPSA: 108.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126280347) is ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NKQQQCQCYSWKEE-AYMIJMNYSA-N. The full InChI is InChI=1S/C35H29F3N4O5S2/c1-4-10-24-29(32(44)46-5-2)30(21-13-9-14-22(17-21)45-3)42-31(43)26(48-34(42)40-24)18-23-15-16-28(47-23)49-33-39-25(20-11-7-6-8-12-20)19-27(41-33)35(36,37)38/h6-9,11-19,30H,4-5,10H2,1-3H3/b26-18+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 706.77 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126280347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).