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

C24H20I2N2O4S — CID 126039574

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

methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039574) has the molecular formula C24H20I2N2O4S and a molecular weight of 686.31 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039574
• Molecular Formula: C24H20I2N2O4S
• Molecular Weight: 686.31 g/mol
• Exact Mass: 685.92
• IUPAC Name: methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OC)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C24H20I2N2O4S/c1-4-17-19(23(30)32-3)20(14-8-6-5-7-9-14)28-22(29)18(33-24(28)27-17)12-13-10-15(25)21(31-2)16(26)11-13/h5-12,20H,4H2,1-3H3/b18-12-/t20-/m0/s1
• InChIKey: DVYJSPIOPMCOGX-SQWSFHKJSA-N
• XLogP: 4.02
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.31
LogP ≤ 5	4.02
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 methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039574) is methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OC)c(I)c3)c2=O)=N1.

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

The InChIKey is DVYJSPIOPMCOGX-SQWSFHKJSA-N. The full InChI is InChI=1S/C24H20I2N2O4S/c1-4-17-19(23(30)32-3)20(14-8-6-5-7-9-14)28-22(29)18(33-24(28)27-17)12-13-10-15(25)21(31-2)16(26)11-13/h5-12,20H,4H2,1-3H3/b18-12-/t20-/m0/s1.

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

methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 686.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).