ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22BrN3O6S — CID 126148389

About ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126148389) has the molecular formula C25H22BrN3O6S and a molecular weight of 572.44 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126148389
• Molecular Formula: C25H22BrN3O6S
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.04
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H22BrN3O6S/c1-5-35-24(31)21-14(3)27-25-28(22(21)16-8-6-13(2)18(12-16)29(32)33)23(30)20(36-25)11-15-7-9-19(34-4)17(26)10-15/h6-12,22H,5H2,1-4H3/b20-11+/t22-/m1/s1
• InChIKey: QWRUPESBUQVQFH-JGZDWKDESA-N
• XLogP: 3.79
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126148389) is ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is QWRUPESBUQVQFH-JGZDWKDESA-N. The full InChI is InChI=1S/C25H22BrN3O6S/c1-5-35-24(31)21-14(3)27-25-28(22(21)16-8-6-13(2)18(12-16)29(32)33)23(30)20(36-25)11-15-7-9-19(34-4)17(26)10-15/h6-12,22H,5H2,1-4H3/b20-11+/t22-/m1/s1.

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

ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126148389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).