ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21IN2O5S2 — CID 1036768

About ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1036768) has the molecular formula C23H21IN2O5S2 and a molecular weight of 596.47 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1036768
• Molecular Formula: C23H21IN2O5S2
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.99
• IUPAC Name: ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]1c1cccs1
• InChI: InChI=1S/C23H21IN2O5S2/c1-4-30-15-10-13(9-14(24)20(15)27)11-17-21(28)26-19(16-7-6-8-32-16)18(22(29)31-5-2)12(3)25-23(26)33-17/h6-11,19,27H,4-5H2,1-3H3/b17-11+/t19-/m0/s1
• InChIKey: NWCATMGOOWODBY-OXRZLYTFSA-N
• XLogP: 3.57
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
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 (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1036768) is ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]1c1cccs1.

What is the InChIKey of ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NWCATMGOOWODBY-OXRZLYTFSA-N. The full InChI is InChI=1S/C23H21IN2O5S2/c1-4-30-15-10-13(9-14(24)20(15)27)11-17-21(28)26-19(16-7-6-8-32-16)18(22(29)31-5-2)12(3)25-23(26)33-17/h6-11,19,27H,4-5H2,1-3H3/b17-11+/t19-/m0/s1.

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

ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1036768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).