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

C30H34N2O7S — CID 126022449

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126022449) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126022449
• Molecular Formula: C30H34N2O7S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2
• InChI: InChI=1S/C30H34N2O7S/c1-6-15-38-22-13-9-8-11-20(22)18-24-28(33)32-26(21-12-10-14-23(36-5)27(21)37-7-2)25(19(3)31-30(32)40-24)29(34)39-17-16-35-4/h8-14,18,26H,6-7,15-17H2,1-5H3/b24-18+/t26-/m0/s1
• InChIKey: OZUCBCIJSKRXHK-INZJWMLVSA-N
• XLogP: 3.62
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126022449) is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2.

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

The InChIKey is OZUCBCIJSKRXHK-INZJWMLVSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-6-15-38-22-13-9-8-11-20(22)18-24-28(33)32-26(21-12-10-14-23(36-5)27(21)37-7-2)25(19(3)31-30(32)40-24)29(34)39-17-16-35-4/h8-14,18,26H,6-7,15-17H2,1-5H3/b24-18+/t26-/m0/s1.

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-2-[(2-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126022449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).