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

C26H22Cl2N2O6S — CID 129441709

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

ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441709) has the molecular formula C26H22Cl2N2O6S and a molecular weight of 561.44 g/mol. Its IUPAC name is ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441709
• Molecular Formula: C26H22Cl2N2O6S
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.06
• IUPAC Name: ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C26H22Cl2N2O6S/c1-5-35-25(33)22-13(2)29-26-30(23(22)16-7-9-19(36-14(3)31)20(12-16)34-4)24(32)21(37-26)11-15-6-8-17(27)18(28)10-15/h6-12,23H,5H2,1-4H3/t23-/m0/s1
• InChIKey: BEUIZIXARBYDTE-QHCPKHFHSA-N
• XLogP: 4.04
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	4.04
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 (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441709) is ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is BEUIZIXARBYDTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22Cl2N2O6S/c1-5-35-25(33)22-13(2)29-26-30(23(22)16-7-9-19(36-14(3)31)20(12-16)34-4)24(32)21(37-26)11-15-6-8-17(27)18(28)10-15/h6-12,23H,5H2,1-4H3/t23-/m0/s1.

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

ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).