ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26N2O5S — CID 124584439

About ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124584439) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124584439
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C27H26N2O5S/c1-5-15-34-19-13-11-18(12-14-19)16-22-25(30)29-24(20-9-7-8-10-21(20)32-4)23(26(31)33-6-2)17(3)28-27(29)35-22/h5,7-14,16,24H,1,6,15H2,2-4H3/b22-16+/t24-/m0/s1
• InChIKey: YYAIQCMECRUFKA-KZVLXBEFSA-N
• XLogP: 3.37
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124584439) is ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1.

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

The InChIKey is YYAIQCMECRUFKA-KZVLXBEFSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-5-15-34-19-13-11-18(12-14-19)16-22-25(30)29-24(20-9-7-8-10-21(20)32-4)23(26(31)33-6-2)17(3)28-27(29)35-22/h5,7-14,16,24H,1,6,15H2,2-4H3/b22-16+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124584439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).