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

C25H22F2N2O5S — CID 3886241

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

methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3886241) has the molecular formula C25H22F2N2O5S and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3886241
• Molecular Formula: C25H22F2N2O5S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.12
• IUPAC Name: methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(F)F
• InChI: InChI=1S/C25H22F2N2O5S/c1-4-33-18-12-15(10-11-17(18)34-24(26)27)13-19-22(30)29-21(16-8-6-5-7-9-16)20(23(31)32-3)14(2)28-25(29)35-19/h5-13,21,24H,4H2,1-3H3
• InChIKey: ZBOLTMLXAWTKSP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3886241) is methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(F)F.

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

The InChIKey is ZBOLTMLXAWTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O5S/c1-4-33-18-12-15(10-11-17(18)34-24(26)27)13-19-22(30)29-21(16-8-6-5-7-9-16)20(23(31)32-3)14(2)28-25(29)35-19/h5-13,21,24H,4H2,1-3H3.

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

methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3886241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).