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

C26H24F2N2O6S — CID 126171753

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

ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126171753) has the molecular formula C26H24F2N2O6S and a molecular weight of 530.55 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126171753
• Molecular Formula: C26H24F2N2O6S
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.13
• IUPAC Name: ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H24F2N2O6S/c1-5-35-24(32)21-14(2)29-26-30(22(21)18-13-17(33-3)10-11-19(18)34-4)23(31)20(37-26)12-15-6-8-16(9-7-15)36-25(27)28/h6-13,22,25H,5H2,1-4H3/b20-12+/t22-/m1/s1
• InChIKey: YNGFAMVGQPOUQU-FNUHDPNESA-N
• XLogP: 3.42
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126171753) is ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is YNGFAMVGQPOUQU-FNUHDPNESA-N. The full InChI is InChI=1S/C26H24F2N2O6S/c1-5-35-24(32)21-14(2)29-26-30(22(21)18-13-17(33-3)10-11-19(18)34-4)23(31)20(37-26)12-15-6-8-16(9-7-15)36-25(27)28/h6-13,22,25H,5H2,1-4H3/b20-12+/t22-/m1/s1.

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

ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-(difluoromethoxy)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126171753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).