methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H24BrF3N2O5S — CID 126046950

About methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046950) has the molecular formula C27H24BrF3N2O5S and a molecular weight of 625.46 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046950
• Molecular Formula: C27H24BrF3N2O5S
• Molecular Weight: 625.46 g/mol
• Exact Mass: 624.05
• IUPAC Name: methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(F)(F)F
• InChI: InChI=1S/C27H24BrF3N2O5S/c1-4-18-21(25(35)36-3)22(16-9-7-6-8-10-16)33-24(34)20(39-26(33)32-18)13-15-11-17(28)23(19(12-15)37-5-2)38-14-27(29,30)31/h6-13,22H,4-5,14H2,1-3H3/b20-13-/t22-/m1/s1
• InChIKey: YQWKPXICTRJCMB-VLOXRPPESA-N
• XLogP: 4.90
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046950) is methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC(F)(F)F.

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

The InChIKey is YQWKPXICTRJCMB-VLOXRPPESA-N. The full InChI is InChI=1S/C27H24BrF3N2O5S/c1-4-18-21(25(35)36-3)22(16-9-7-6-8-10-16)33-24(34)20(39-26(33)32-18)13-15-11-17(28)23(19(12-15)37-5-2)38-14-27(29,30)31/h6-13,22H,4-5,14H2,1-3H3/b20-13-/t22-/m1/s1.

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

methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).