methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26N2O7S — CID 987091

About methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 987091) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 987091
• Molecular Formula: C27H26N2O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1
• InChI: InChI=1S/C27H26N2O7S/c1-6-35-19-10-7-17(8-11-19)13-22-25(31)29-24(23(26(32)34-5)15(2)28-27(29)37-22)18-9-12-20(36-16(3)30)21(14-18)33-4/h7-14,24H,6H2,1-5H3/b22-13+/t24-/m1/s1
• InChIKey: LNYQSZWHGJKGOV-LYRGBEMXSA-N
• XLogP: 2.74
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 987091) is methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1.

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

The InChIKey is LNYQSZWHGJKGOV-LYRGBEMXSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-6-35-19-10-7-17(8-11-19)13-22-25(31)29-24(23(26(32)34-5)15(2)28-27(29)37-22)18-9-12-20(36-16(3)30)21(14-18)33-4/h7-14,24H,6H2,1-5H3/b22-13+/t24-/m1/s1.

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

methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 987091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).