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

C23H18FN3O5S — CID 11947571

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

ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11947571) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11947571
• Molecular Formula: C23H18FN3O5S
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.10
• IUPAC Name: ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1F
• InChI: InChI=1S/C23H18FN3O5S/c1-3-32-22(29)19-13(2)25-23-26(20(19)16-9-4-5-10-17(16)24)21(28)18(33-23)12-14-7-6-8-15(11-14)27(30)31/h4-12,20H,3H2,1-2H3/b18-12+
• InChIKey: NRHQAIFAVSHPHY-LDADJPATSA-N
• XLogP: 2.85
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11947571) is ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1F.

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

The InChIKey is NRHQAIFAVSHPHY-LDADJPATSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-3-32-22(29)19-13(2)25-23-26(20(19)16-9-4-5-10-17(16)24)21(28)18(33-23)12-14-7-6-8-15(11-14)27(30)31/h4-12,20H,3H2,1-2H3/b18-12+.

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

ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11947571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).