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

C24H24F2N4O4S — CID 51621895

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

ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 51621895) has the molecular formula C24H24F2N4O4S and a molecular weight of 502.54 g/mol. Its IUPAC name is ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 51621895
• Molecular Formula: C24H24F2N4O4S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.15
• IUPAC Name: ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C24H24F2N4O4S/c1-6-33-22(32)19-13(3)27-24-30(20(19)15-7-9-16(10-8-15)34-23(25)26)21(31)18(35-24)11-17-12(2)28-29(5)14(17)4/h7-11,20,23H,6H2,1-5H3/b18-11+/t20-/m1/s1
• InChIKey: NEZUBNILVOBHAO-BUDOKORBSA-N
• XLogP: 2.75
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 51621895) is ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1.

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

The InChIKey is NEZUBNILVOBHAO-BUDOKORBSA-N. The full InChI is InChI=1S/C24H24F2N4O4S/c1-6-33-22(32)19-13(3)27-24-30(20(19)15-7-9-16(10-8-15)34-23(25)26)21(31)18(35-24)11-17-12(2)28-29(5)14(17)4/h7-11,20,23H,6H2,1-5H3/b18-11+/t20-/m1/s1.

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

ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-[4-(difluoromethoxy)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 51621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).