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

C35H23F3N4O4S3 — CID 126280755

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

ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126280755) has the molecular formula C35H23F3N4O4S3 and a molecular weight of 716.79 g/mol. Its IUPAC name is ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126280755
• Molecular Formula: C35H23F3N4O4S3
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.08
• IUPAC Name: ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-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]1c1cccs1
• InChI: InChI=1S/C35H23F3N4O4S3/c1-2-45-32(44)28-29(21-12-7-4-8-13-21)41-34-42(30(28)24-14-9-17-47-24)31(43)25(48-34)18-22-15-16-27(46-22)49-33-39-23(20-10-5-3-6-11-20)19-26(40-33)35(36,37)38/h3-19,30H,2H2,1H3/b25-18+/t30-/m0/s1
• InChIKey: QBHUKUHTDOUXMC-GAWJTQHISA-N
• XLogP: 7.22
• TPSA: 99.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126280755) is ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-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]1c1cccs1.

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

The InChIKey is QBHUKUHTDOUXMC-GAWJTQHISA-N. The full InChI is InChI=1S/C35H23F3N4O4S3/c1-2-45-32(44)28-29(21-12-7-4-8-13-21)41-34-42(30(28)24-14-9-17-47-24)31(43)25(48-34)18-22-15-16-27(46-22)49-33-39-23(20-10-5-3-6-11-20)19-26(40-33)35(36,37)38/h3-19,30H,2H2,1H3/b25-18+/t30-/m0/s1.

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

ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 716.79 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-3-oxo-7-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126280755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).