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

C23H18FN3O6S — CID 129443749

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

ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443749) has the molecular formula C23H18FN3O6S and a molecular weight of 483.48 g/mol. Its IUPAC name is ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443749
• Molecular Formula: C23H18FN3O6S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.09
• IUPAC Name: ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C23H18FN3O6S/c1-3-33-22(30)18-12(2)25-23-26(19(18)13-7-9-15(24)10-8-13)21(29)17(34-23)11-14-5-4-6-16(20(14)28)27(31)32/h4-11,19,28H,3H2,1-2H3/t19-/m1/s1
• InChIKey: PLYYGKSYFRICHF-LJQANCHMSA-N
• XLogP: 2.55
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
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 (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443749) is ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is PLYYGKSYFRICHF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18FN3O6S/c1-3-33-22(30)18-12(2)25-23-26(19(18)13-7-9-15(24)10-8-13)21(29)17(34-23)11-14-5-4-6-16(20(14)28)27(31)32/h4-11,19,28H,3H2,1-2H3/t19-/m1/s1.

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

ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-fluorophenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).