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

C28H19FIN3O6S — CID 124598238

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

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598238) has the molecular formula C28H19FIN3O6S and a molecular weight of 671.44 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598238
• Molecular Formula: C28H19FIN3O6S
• Molecular Weight: 671.44 g/mol
• Exact Mass: 671.00
• IUPAC Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)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\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H19FIN3O6S/c1-2-39-27(36)22-23(16-6-4-3-5-7-16)31-28-32(24(22)17-8-10-18(29)11-9-17)26(35)21(40-28)14-15-12-19(30)25(34)20(13-15)33(37)38/h3-14,24,34H,2H2,1H3/b21-14-/t24-/m1/s1
• InChIKey: KRVRBTHYSZZPIO-OBVMJLIASA-N
• XLogP: 4.29
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.44
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598238) is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)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\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is KRVRBTHYSZZPIO-OBVMJLIASA-N. The full InChI is InChI=1S/C28H19FIN3O6S/c1-2-39-27(36)22-23(16-6-4-3-5-7-16)31-28-32(24(22)17-8-10-18(29)11-9-17)26(35)21(40-28)14-15-12-19(30)25(34)20(13-15)33(37)38/h3-14,24,34H,2H2,1H3/b21-14-/t24-/m1/s1.

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

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).