ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H20BrN3O7S — CID 129441794

About ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441794) has the molecular formula C25H20BrN3O7S and a molecular weight of 586.42 g/mol. Its IUPAC name is ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441794
• Molecular Formula: C25H20BrN3O7S
• Molecular Weight: 586.42 g/mol
• Exact Mass: 585.02
• IUPAC Name: ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20BrN3O7S/c1-4-35-24(32)21-13(2)27-25-28(22(21)15-6-5-7-18(11-15)29(33)34)23(31)20(37-25)12-16-10-17(26)8-9-19(16)36-14(3)30/h5-12,22H,4H2,1-3H3/t22-/m1/s1
• InChIKey: BQIXLLKPAYRUIB-JOCHJYFZSA-N
• XLogP: 3.39
• TPSA: 130.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.42
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441794) is ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BQIXLLKPAYRUIB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20BrN3O7S/c1-4-35-24(32)21-13(2)27-25-28(22(21)15-6-5-7-18(11-15)29(33)34)23(31)20(37-25)12-16-10-17(26)8-9-19(16)36-14(3)30/h5-12,22H,4H2,1-3H3/t22-/m1/s1.

What are the key properties of ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).