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

C25H24BrN3O3S — CID 2257222

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

ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2257222) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2257222
• Molecular Formula: C25H24BrN3O3S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.07
• IUPAC Name: ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C25H24BrN3O3S/c1-5-32-24(31)21-15(2)27-25-29(22(21)17-9-7-6-8-10-17)23(30)20(33-25)14-16-11-12-19(28(3)4)18(26)13-16/h6-14,22H,5H2,1-4H3/b20-14-/t22-/m0/s1
• InChIKey: HPEGTJPUTJATIZ-PZHBDVNGSA-N
• XLogP: 3.63
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2257222) is ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is HPEGTJPUTJATIZ-PZHBDVNGSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-5-32-24(31)21-15(2)27-25-29(22(21)17-9-7-6-8-10-17)23(30)20(33-25)14-16-11-12-19(28(3)4)18(26)13-16/h6-14,22H,5H2,1-4H3/b20-14-/t22-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 526.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2257222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).