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

C25H22I2N2O6S — CID 5286847

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

ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5286847) has the molecular formula C25H22I2N2O6S and a molecular weight of 732.33 g/mol. Its IUPAC name is ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5286847
• Molecular Formula: C25H22I2N2O6S
• Molecular Weight: 732.33 g/mol
• Exact Mass: 731.93
• IUPAC Name: ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H22I2N2O6S/c1-5-35-24(32)20-12(2)28-25-29(21(20)13-6-7-17(33-3)18(9-13)34-4)23(31)19(36-25)10-14-8-15(26)11-16(27)22(14)30/h6-11,21,30H,5H2,1-4H3/b19-10+
• InChIKey: HJXWHISNAPMYHZ-VXLYETTFSA-N
• XLogP: 3.73
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.33
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5286847) is ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is HJXWHISNAPMYHZ-VXLYETTFSA-N. The full InChI is InChI=1S/C25H22I2N2O6S/c1-5-35-24(32)20-12(2)28-25-29(21(20)13-6-7-17(33-3)18(9-13)34-4)23(31)19(36-25)10-14-8-15(26)11-16(27)22(14)30/h6-11,21,30H,5H2,1-4H3/b19-10+.

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

ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 732.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5286847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).