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

C26H23ClN2O6S — CID 98143462

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

ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143462) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143462
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)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/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C26H23ClN2O6S/c1-5-34-25(32)22-14(2)28-26-29(24(31)21(36-26)12-16-7-6-8-18(27)11-16)23(22)17-9-10-19(35-15(3)30)20(13-17)33-4/h6-13,23H,5H2,1-4H3/b21-12+/t23-/m0/s1
• InChIKey: LBTDBHUUZYSXKG-NWKGEQBZSA-N
• XLogP: 3.39
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.39
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 (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143462) is ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)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/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is LBTDBHUUZYSXKG-NWKGEQBZSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-5-34-25(32)22-14(2)28-26-29(24(31)21(36-26)12-16-7-6-8-18(27)11-16)23(22)17-9-10-19(35-15(3)30)20(13-17)33-4/h6-13,23H,5H2,1-4H3/b21-12+/t23-/m0/s1.

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

ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).