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

C28H29IN2O5S — CID 124600084

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

ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600084) has the molecular formula C28H29IN2O5S and a molecular weight of 632.52 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600084
• Molecular Formula: C28H29IN2O5S
• Molecular Weight: 632.52 g/mol
• Exact Mass: 632.08
• IUPAC Name: ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29IN2O5S/c1-6-35-21-13-17(12-20(29)25(21)32)14-22-26(33)31-24(19-10-8-18(9-11-19)15(3)4)23(27(34)36-7-2)16(5)30-28(31)37-22/h8-15,24,32H,6-7H2,1-5H3/b22-14-/t24-/m0/s1
• InChIKey: PZAIFOQESBYGMI-YMSBRDKKSA-N
• XLogP: 4.63
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.52
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600084) is ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)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-[(3-ethoxy-4-hydroxy-5-iodophenyl)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)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is PZAIFOQESBYGMI-YMSBRDKKSA-N. The full InChI is InChI=1S/C28H29IN2O5S/c1-6-35-21-13-17(12-20(29)25(21)32)14-22-26(33)31-24(19-10-8-18(9-11-19)15(3)4)23(27(34)36-7-2)16(5)30-28(31)37-22/h8-15,24,32H,6-7H2,1-5H3/b22-14-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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 632.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)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 124600084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).