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

C37H24F4N4O4S2 — CID 126281641

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

ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126281641) has the molecular formula C37H24F4N4O4S2 and a molecular weight of 728.75 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126281641
• Molecular Formula: C37H24F4N4O4S2
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.12
• IUPAC Name: ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C37H24F4N4O4S2/c1-2-48-34(47)30-31(22-11-7-4-8-12-22)44-36-45(32(30)23-13-15-24(38)16-14-23)33(46)27(50-36)19-25-17-18-29(49-25)51-35-42-26(21-9-5-3-6-10-21)20-28(43-35)37(39,40)41/h3-20,32H,2H2,1H3/b27-19+/t32-/m1/s1
• InChIKey: VDFQIILYTKFEOM-OVLQGGTDSA-N
• XLogP: 7.29
• TPSA: 99.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126281641) is ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is VDFQIILYTKFEOM-OVLQGGTDSA-N. The full InChI is InChI=1S/C37H24F4N4O4S2/c1-2-48-34(47)30-31(22-11-7-4-8-12-22)44-36-45(32(30)23-13-15-24(38)16-14-23)33(46)27(50-36)19-25-17-18-29(49-25)51-35-42-26(21-9-5-3-6-10-21)20-28(43-35)37(39,40)41/h3-20,32H,2H2,1H3/b27-19+/t32-/m1/s1.

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

ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 728.75 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-fluorophenyl)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126281641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).