ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N2O6S — CID 2871301

About ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871301) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871301
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C28H28N2O6S/c1-6-14-36-20-11-8-18(9-12-20)15-23-26(31)30-25(19-10-13-21(33-4)22(16-19)34-5)24(27(32)35-7-2)17(3)29-28(30)37-23/h6,8-13,15-16,25H,1,7,14H2,2-5H3
• InChIKey: WUFGWVLPAMHVAP-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871301) is ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1.

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

The InChIKey is WUFGWVLPAMHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-6-14-36-20-11-8-18(9-12-20)15-23-26(31)30-25(19-10-13-21(33-4)22(16-19)34-5)24(27(32)35-7-2)17(3)29-28(30)37-23/h6,8-13,15-16,25H,1,7,14H2,2-5H3.

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

ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).