propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H26ClF3N4O5S2 — CID 126282194

About propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 126282194) has the molecular formula C34H26ClF3N4O5S2 and a molecular weight of 727.19 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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: propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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: 126282194
• Molecular Formula: C34H26ClF3N4O5S2
• Molecular Weight: 727.19 g/mol
• Exact Mass: 726.10
• IUPAC Name: propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n21
• InChI: InChI=1S/C34H26ClF3N4O5S2/c1-17(2)46-31(44)28-18(3)39-33-42(29(28)22-14-20(35)10-12-24(22)45-4)30(43)25(48-33)15-21-11-13-27(47-21)49-32-40-23(19-8-6-5-7-9-19)16-26(41-32)34(36,37)38/h5-17,29H,1-4H3/b25-15-/t29-/m0/s1
• InChIKey: XLUJYEJPQPMZLD-PZKKRVAUSA-N
• XLogP: 7.07
• TPSA: 108.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.19
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126282194) is propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n21.

What is the InChIKey of propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 XLUJYEJPQPMZLD-PZKKRVAUSA-N. The full InChI is InChI=1S/C34H26ClF3N4O5S2/c1-17(2)46-31(44)28-18(3)39-33-42(29(28)22-14-20(35)10-12-24(22)45-4)30(43)25(48-33)15-21-11-13-27(47-21)49-32-40-23(19-8-6-5-7-9-19)16-26(41-32)34(36,37)38/h5-17,29H,1-4H3/b25-15-/t29-/m0/s1.

What are the key properties of propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 727.19 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-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 126282194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).