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

C27H26I2N2O5S — CID 21229256

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

ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229256) has the molecular formula C27H26I2N2O5S and a molecular weight of 744.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229256
• Molecular Formula: C27H26I2N2O5S
• Molecular Weight: 744.39 g/mol
• Exact Mass: 743.97
• IUPAC Name: ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3cc(I)c(OC)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C27H26I2N2O5S/c1-5-9-19-22(26(33)36-6-2)23(16-10-7-8-11-20(16)34-3)31-25(32)21(37-27(31)30-19)14-15-12-17(28)24(35-4)18(29)13-15/h7-8,10-14,23H,5-6,9H2,1-4H3/b21-14-
• InChIKey: VIOGEJWNUFYZKF-STZFKDTASA-N
• XLogP: 4.80
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.39
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229256) is ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3cc(I)c(OC)c(I)c3)c2=O)=N1.

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

The InChIKey is VIOGEJWNUFYZKF-STZFKDTASA-N. The full InChI is InChI=1S/C27H26I2N2O5S/c1-5-9-19-22(26(33)36-6-2)23(16-10-7-8-11-20(16)34-3)31-25(32)21(37-27(31)30-19)14-15-12-17(28)24(35-4)18(29)13-15/h7-8,10-14,23H,5-6,9H2,1-4H3/b21-14-.

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

ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 744.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).