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

C26H24BrN3O6S — CID 126053398

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

methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053398) has the molecular formula C26H24BrN3O6S and a molecular weight of 586.46 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126053398
• Molecular Formula: C26H24BrN3O6S
• Molecular Weight: 586.46 g/mol
• Exact Mass: 585.06
• IUPAC Name: methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H24BrN3O6S/c1-4-11-36-23-17(27)12-15(13-19(23)30(33)34)14-20-24(31)29-22(16-9-7-6-8-10-16)21(25(32)35-3)18(5-2)28-26(29)37-20/h6-10,12-14,22H,4-5,11H2,1-3H3/b20-14+/t22-/m1/s1
• InChIKey: LTMWJLOKESVAJB-VOSMRYOYSA-N
• XLogP: 4.26
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	4.26
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 methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053398) is methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1[N+](=O)[O-].

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

The InChIKey is LTMWJLOKESVAJB-VOSMRYOYSA-N. The full InChI is InChI=1S/C26H24BrN3O6S/c1-4-11-36-23-17(27)12-15(13-19(23)30(33)34)14-20-24(31)29-22(16-9-7-6-8-10-16)21(25(32)35-3)18(5-2)28-26(29)37-20/h6-10,12-14,22H,4-5,11H2,1-3H3/b20-14+/t22-/m1/s1.

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

methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).