ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24I2N2O4S — CID 124600010

About ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600010) has the molecular formula C26H24I2N2O4S and a molecular weight of 714.36 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600010
• Molecular Formula: C26H24I2N2O4S
• Molecular Weight: 714.36 g/mol
• Exact Mass: 713.95
• IUPAC Name: ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H24I2N2O4S/c1-5-34-25(33)21-14(4)29-26-30(22(21)16-8-6-15(7-9-16)13(2)3)24(32)20(35-26)11-17-10-18(27)12-19(28)23(17)31/h6-13,22,31H,5H2,1-4H3/b20-11-/t22-/m0/s1
• InChIKey: MCFMYEAGGPUTOA-IYMWYRQMSA-N
• XLogP: 4.84
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.36
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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 (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600010) is ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is MCFMYEAGGPUTOA-IYMWYRQMSA-N. The full InChI is InChI=1S/C26H24I2N2O4S/c1-5-34-25(33)21-14(4)29-26-30(22(21)16-8-6-15(7-9-16)13(2)3)24(32)20(35-26)11-17-10-18(27)12-19(28)23(17)31/h6-13,22,31H,5H2,1-4H3/b20-11-/t22-/m0/s1.

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

ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 714.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).