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

C28H26N2O6S — CID 6154922

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

ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6154922) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6154922
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C28H26N2O6S/c1-5-15-35-21-13-9-20(10-14-21)25-24(27(33)34-6-2)17(3)29-28-30(25)26(32)23(37-28)16-19-7-11-22(12-8-19)36-18(4)31/h5,7-14,16,25H,1,6,15H2,2-4H3/b23-16-
• InChIKey: WUHVMBLIOVTLTF-KQWNVCNZSA-N
• XLogP: 3.29
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6154922) is ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1.

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

The InChIKey is WUHVMBLIOVTLTF-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-5-15-35-21-13-9-20(10-14-21)25-24(27(33)34-6-2)17(3)29-28-30(25)26(32)23(37-28)16-19-7-11-22(12-8-19)36-18(4)31/h5,7-14,16,25H,1,6,15H2,2-4H3/b23-16-.

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

ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6154922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).