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

C25H18BrN3O6S2 — CID 5291195

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

ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5291195) has the molecular formula C25H18BrN3O6S2 and a molecular weight of 600.47 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5291195
• Molecular Formula: C25H18BrN3O6S2
• Molecular Weight: 600.47 g/mol
• Exact Mass: 598.98
• IUPAC Name: ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C25H18BrN3O6S2/c1-3-34-24(31)21-13(2)27-25-28(22(21)19-5-4-10-36-19)23(30)20(37-25)12-15-7-9-18(35-15)16-8-6-14(29(32)33)11-17(16)26/h4-12,22H,3H2,1-2H3/b20-12+
• InChIKey: CUQCNZBVEFILEU-UDWIEESQSA-N
• XLogP: 4.79
• TPSA: 116.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	4.79
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'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5291195) is ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1cccs1.

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

The InChIKey is CUQCNZBVEFILEU-UDWIEESQSA-N. The full InChI is InChI=1S/C25H18BrN3O6S2/c1-3-34-24(31)21-13(2)27-25-28(22(21)19-5-4-10-36-19)23(30)20(37-25)12-15-7-9-18(35-15)16-8-6-14(29(32)33)11-17(16)26/h4-12,22H,3H2,1-2H3/b20-12+.

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

ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5291195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).