ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H22FN3O6S — CID 124557225

About ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557225) has the molecular formula C32H22FN3O6S and a molecular weight of 595.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557225
• Molecular Formula: C32H22FN3O6S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.12
• IUPAC Name: ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C32H22FN3O6S/c1-2-41-31(38)27-28(20-6-4-3-5-7-20)34-32-35(29(27)21-8-12-22(33)13-9-21)30(37)26(43-32)18-24-16-17-25(42-24)19-10-14-23(15-11-19)36(39)40/h3-18,29H,2H2,1H3/b26-18-/t29-/m0/s1
• InChIKey: CPEVBIUOHJARMX-JQTKYWOZSA-N
• XLogP: 5.24
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	5.24
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 (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557225) is ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc(F)cc1.

What is the InChIKey of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CPEVBIUOHJARMX-JQTKYWOZSA-N. The full InChI is InChI=1S/C32H22FN3O6S/c1-2-41-31(38)27-28(20-6-4-3-5-7-20)34-32-35(29(27)21-8-12-22(33)13-9-21)30(37)26(43-32)18-24-16-17-25(42-24)19-10-14-23(15-11-19)36(39)40/h3-18,29H,2H2,1H3/b26-18-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).