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

C26H24N2O4S — CID 126054663

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054663) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054663
• Molecular Formula: C26H24N2O4S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.15
• IUPAC Name: methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1
• InChI: InChI=1S/C26H24N2O4S/c1-4-14-32-19-13-9-10-17(15-19)16-21-24(29)28-23(18-11-7-6-8-12-18)22(25(30)31-3)20(5-2)27-26(28)33-21/h4,6-13,15-16,23H,1,5,14H2,2-3H3/b21-16+/t23-/m1/s1
• InChIKey: VVQUZIATGLZBLP-BTZCDPCDSA-N
• XLogP: 3.36
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054663) is methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1.

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

The InChIKey is VVQUZIATGLZBLP-BTZCDPCDSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-4-14-32-19-13-9-10-17(15-19)16-21-24(29)28-23(18-11-7-6-8-12-18)22(25(30)31-3)20(5-2)27-26(28)33-21/h4,6-13,15-16,23H,1,5,14H2,2-3H3/b21-16+/t23-/m1/s1.

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

methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-7-ethyl-3-oxo-5-phenyl-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).