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

C27H25ClN2O6S — CID 3786423

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

ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3786423) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3786423
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-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=c2sc(=Cc3cccc(Cl)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OCC)c1
• InChI: InChI=1S/C27H25ClN2O6S/c1-5-34-21-14-18(10-11-20(21)36-16(4)31)24-23(26(33)35-6-2)15(3)29-27-30(24)25(32)22(37-27)13-17-8-7-9-19(28)12-17/h7-14,24H,5-6H2,1-4H3
• InChIKey: XMEZYALTHIPZPZ-UHFFFAOYSA-N
• XLogP: 3.78
• 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	541.03
LogP ≤ 5	3.78
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 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3786423) is ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-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 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-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=c2sc(=Cc3cccc(Cl)c3)c(=O)n2C1c1ccc(OC(C)=O)c(OCC)c1.

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

The InChIKey is XMEZYALTHIPZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-5-34-21-14-18(10-11-20(21)36-16(4)31)24-23(26(33)35-6-2)15(3)29-27-30(24)25(32)22(37-27)13-17-8-7-9-19(28)12-17/h7-14,24H,5-6H2,1-4H3.

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

ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-acetyloxy-3-ethoxyphenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3786423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).