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

C26H25F2N3O4S — CID 71834072

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

ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 71834072) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 71834072
• Molecular Formula: C26H25F2N3O4S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.15
• IUPAC Name: ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2C1c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C26H25F2N3O4S/c1-5-34-24(33)21-15(2)29-26-31(22(21)17-8-12-19(13-9-17)35-25(27)28)23(32)20(36-26)14-16-6-10-18(11-7-16)30(3)4/h6-14,22,25H,5H2,1-4H3
• InChIKey: PERGYSVAUZMIST-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 71834072) is ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2C1c1ccc(OC(F)F)cc1.

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

The InChIKey is PERGYSVAUZMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-5-34-24(33)21-15(2)29-26-31(22(21)17-8-12-19(13-9-17)35-25(27)28)23(32)20(36-26)14-16-6-10-18(11-7-16)30(3)4/h6-14,22,25H,5H2,1-4H3.

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

ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(difluoromethoxy)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71834072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).