ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33IN2O6S — CID 126069546

About ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126069546) has the molecular formula C30H33IN2O6S and a molecular weight of 676.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126069546
• Molecular Formula: C30H33IN2O6S
• Molecular Weight: 676.57 g/mol
• Exact Mass: 676.11
• IUPAC Name: ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C30H33IN2O6S/c1-6-14-39-27-22(31)15-19(16-23(27)37-8-3)17-24-28(34)33-26(20-10-12-21(13-11-20)36-7-2)25(29(35)38-9-4)18(5)32-30(33)40-24/h10-13,15-17,26H,6-9,14H2,1-5H3/b24-17+/t26-/m0/s1
• InChIKey: HVSRHZKXDYTFSZ-ASSGYOTOSA-N
• XLogP: 4.99
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	4.99
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 (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126069546) is ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC.

What is the InChIKey of ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HVSRHZKXDYTFSZ-ASSGYOTOSA-N. The full InChI is InChI=1S/C30H33IN2O6S/c1-6-14-39-27-22(31)15-19(16-23(27)37-8-3)17-24-28(34)33-26(20-10-12-21(13-11-20)36-7-2)25(29(35)38-9-4)18(5)32-30(33)40-24/h10-13,15-17,26H,6-9,14H2,1-5H3/b24-17+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 676.57 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126069546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).