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

C32H28I2N2O6S — CID 124599225

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

ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599225) has the molecular formula C32H28I2N2O6S and a molecular weight of 822.46 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599225
• Molecular Formula: C32H28I2N2O6S
• Molecular Weight: 822.46 g/mol
• Exact Mass: 821.98
• IUPAC Name: ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(COc4ccc(I)cc4I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H28I2N2O6S/c1-5-41-31(38)28-18(2)35-32-36(29(28)21-9-11-25(39-3)26(15-21)40-4)30(37)27(43-32)14-19-7-6-8-20(13-19)17-42-24-12-10-22(33)16-23(24)34/h6-16,29H,5,17H2,1-4H3/b27-14-/t29-/m0/s1
• InChIKey: PLVIQHAVBJMZJH-BUDNTJSZSA-N
• XLogP: 5.60
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.46
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599225) is ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(COc4ccc(I)cc4I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is PLVIQHAVBJMZJH-BUDNTJSZSA-N. The full InChI is InChI=1S/C32H28I2N2O6S/c1-5-41-31(38)28-18(2)35-32-36(29(28)21-9-11-25(39-3)26(15-21)40-4)30(37)27(43-32)14-19-7-6-8-20(13-19)17-42-24-12-10-22(33)16-23(24)34/h6-16,29H,5,17H2,1-4H3/b27-14-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 822.46 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).