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

C35H29F3N4O7S2 — CID 126279127

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

ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126279127) has the molecular formula C35H29F3N4O7S2 and a molecular weight of 738.77 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126279127
• Molecular Formula: C35H29F3N4O7S2
• Molecular Weight: 738.77 g/mol
• Exact Mass: 738.14
• IUPAC Name: ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H29F3N4O7S2/c1-6-48-32(44)28-18(2)39-34-42(29(28)20-14-23(45-3)30(47-5)24(15-20)46-4)31(43)25(50-34)16-21-12-13-27(49-21)51-33-40-22(19-10-8-7-9-11-19)17-26(41-33)35(36,37)38/h7-17,29H,6H2,1-5H3/b25-16+/t29-/m1/s1
• InChIKey: ONFWXNLIKAFQGO-FAAWKKKDSA-N
• XLogP: 6.04
• TPSA: 127.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126279127) is ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is ONFWXNLIKAFQGO-FAAWKKKDSA-N. The full InChI is InChI=1S/C35H29F3N4O7S2/c1-6-48-32(44)28-18(2)39-34-42(29(28)20-14-23(45-3)30(47-5)24(15-20)46-4)31(43)25(50-34)16-21-12-13-27(49-21)51-33-40-22(19-10-8-7-9-11-19)17-26(41-33)35(36,37)38/h7-17,29H,6H2,1-5H3/b25-16+/t29-/m1/s1.

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

ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 738.77 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126279127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).