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

C24H19I2N3O6S — CID 126150071

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

ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126150071) has the molecular formula C24H19I2N3O6S and a molecular weight of 731.31 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126150071
• Molecular Formula: C24H19I2N3O6S
• Molecular Weight: 731.31 g/mol
• Exact Mass: 730.91
• IUPAC Name: ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19I2N3O6S/c1-4-35-23(32)19-12(3)27-24-28(20(19)14-6-5-11(2)17(10-14)29(33)34)22(31)18(36-24)9-13-7-15(25)21(30)16(26)8-13/h5-10,20,30H,4H2,1-3H3/b18-9+/t20-/m1/s1
• InChIKey: HVSHAQHOCWAWGS-KHVWPYCOSA-N
• XLogP: 3.93
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.31
LogP ≤ 5	3.93
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 (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126150071) is ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is HVSHAQHOCWAWGS-KHVWPYCOSA-N. The full InChI is InChI=1S/C24H19I2N3O6S/c1-4-35-23(32)19-12(3)27-24-28(20(19)14-6-5-11(2)17(10-14)29(33)34)22(31)18(36-24)9-13-7-15(25)21(30)16(26)8-13/h5-10,20,30H,4H2,1-3H3/b18-9+/t20-/m1/s1.

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

ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 731.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126150071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).