ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H22I2N2O4S — CID 2860811

About ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860811) has the molecular formula C25H22I2N2O4S and a molecular weight of 700.34 g/mol. Its IUPAC name is ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2860811
• Molecular Formula: C25H22I2N2O4S
• Molecular Weight: 700.34 g/mol
• Exact Mass: 699.94
• IUPAC Name: ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OC)c(I)c3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C25H22I2N2O4S/c1-5-33-24(31)20-14(3)28-25-29(21(20)16-8-6-13(2)7-9-16)23(30)19(34-25)12-15-10-17(26)22(32-4)18(27)11-15/h6-12,21H,5H2,1-4H3
• InChIKey: ZUXMMJHTZXZQHF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.34
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860811) is ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OC)c(I)c3)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is ZUXMMJHTZXZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22I2N2O4S/c1-5-33-24(31)20-14(3)28-25-29(21(20)16-8-6-13(2)7-9-16)23(30)19(34-25)12-15-10-17(26)22(32-4)18(27)11-15/h6-12,21H,5H2,1-4H3.

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

ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 700.34 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).