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

C26H25IN2O7S — CID 5289860

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

ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5289860) has the molecular formula C26H25IN2O7S and a molecular weight of 636.46 g/mol. Its IUPAC name is ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5289860
• Molecular Formula: C26H25IN2O7S
• Molecular Weight: 636.46 g/mol
• Exact Mass: 636.04
• IUPAC Name: ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)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)c(O)c(OC)c3)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H25IN2O7S/c1-6-36-25(32)21-13(2)28-26-29(22(21)16-12-15(33-3)7-8-18(16)34-4)24(31)20(37-26)11-14-9-17(27)23(30)19(10-14)35-5/h7-12,22,30H,6H2,1-5H3/b20-11+
• InChIKey: VUWVMMKIILUQEQ-RGVLZGJSSA-N
• XLogP: 3.13
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5289860) is ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)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)c(O)c(OC)c3)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is VUWVMMKIILUQEQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H25IN2O7S/c1-6-36-25(32)21-13(2)28-26-29(22(21)16-12-15(33-3)7-8-18(16)34-4)24(31)20(37-26)11-14-9-17(27)23(30)19(10-14)35-5/h7-12,22,30H,6H2,1-5H3/b20-11+.

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

ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5289860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).