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

C28H26N2O6S — CID 3114717

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

ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3114717) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3114717
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2C1C=Cc1ccccc1
• InChI: InChI=1S/C28H26N2O6S/c1-5-35-27(33)25-17(2)29-28-30(21(25)13-11-19-9-7-6-8-10-19)26(32)24(37-28)16-20-12-14-22(36-18(3)31)23(15-20)34-4/h6-16,21H,5H2,1-4H3
• InChIKey: JGIJMKWXTPWDIY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3114717) is ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2C1C=Cc1ccccc1.

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

The InChIKey is JGIJMKWXTPWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-5-35-27(33)25-17(2)29-28-30(21(25)13-11-19-9-7-6-8-10-19)26(32)24(37-28)16-20-12-14-22(36-18(3)31)23(15-20)34-4/h6-16,21H,5H2,1-4H3.

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

ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3114717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).