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

C29H28N2O8S — CID 44658213

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

ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44658213) has the molecular formula C29H28N2O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44658213
• Molecular Formula: C29H28N2O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.16
• IUPAC Name: ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2C1c1ccc(OC(C)=O)c(OCC)c1
• InChI: InChI=1S/C29H28N2O8S/c1-6-36-23-14-20(12-13-22(23)39-18(5)33)26-25(28(35)37-7-2)16(3)30-29-31(26)27(34)24(40-29)15-19-10-8-9-11-21(19)38-17(4)32/h8-15,26H,6-7H2,1-5H3/b24-15+
• InChIKey: NJSPUAHENXEKGZ-BUVRLJJBSA-N
• XLogP: 3.05
• TPSA: 122.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44658213) is ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2C1c1ccc(OC(C)=O)c(OCC)c1.

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

The InChIKey is NJSPUAHENXEKGZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H28N2O8S/c1-6-36-23-14-20(12-13-22(23)39-18(5)33)26-25(28(35)37-7-2)16(3)30-29-31(26)27(34)24(40-29)15-19-10-8-9-11-21(19)38-17(4)32/h8-15,26H,6-7H2,1-5H3/b24-15+.

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

ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-acetyloxy-3-ethoxyphenyl)-2-[(2-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44658213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).