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

C28H28N2O7S — CID 986032

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

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 986032) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 986032
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)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/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C28H28N2O7S/c1-6-35-20-11-9-8-10-18(20)15-23-26(32)30-25(19-12-13-21(37-17(4)31)22(14-19)34-5)24(27(33)36-7-2)16(3)29-28(30)38-23/h8-15,25H,6-7H2,1-5H3/b23-15+/t25-/m1/s1
• InChIKey: MKZJVSVQMWLNEU-XSZPGNIMSA-N
• XLogP: 3.13
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.13
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 ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 986032) is ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)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/c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is MKZJVSVQMWLNEU-XSZPGNIMSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-6-35-20-11-9-8-10-18(20)15-23-26(32)30-25(19-12-13-21(37-17(4)31)22(14-19)34-5)24(27(33)36-7-2)16(3)29-28(30)38-23/h8-15,25H,6-7H2,1-5H3/b23-15+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 986032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).