ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H25FN2O5S — CID 22307469

About ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307469) has the molecular formula C34H25FN2O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22307469
• Molecular Formula: C34H25FN2O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.15
• IUPAC Name: ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C34H25FN2O5S/c1-3-41-33(40)29-30(23-7-5-4-6-8-23)36-34-37(31(29)24-13-15-25(35)16-14-24)32(39)28(43-34)19-26-17-18-27(42-26)22-11-9-21(10-12-22)20(2)38/h4-19,31H,3H2,1-2H3/b28-19+
• InChIKey: OIJSNZPTUJKTOL-TURZUDJPSA-N
• XLogP: 5.54
• TPSA: 90.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307469) is ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2C1c1ccc(F)cc1.

What is the InChIKey of ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OIJSNZPTUJKTOL-TURZUDJPSA-N. The full InChI is InChI=1S/C34H25FN2O5S/c1-3-41-33(40)29-30(23-7-5-4-6-8-23)36-34-37(31(29)24-13-15-25(35)16-14-24)32(39)28(43-34)19-26-17-18-27(42-26)22-11-9-21(10-12-22)20(2)38/h4-19,31H,3H2,1-2H3/b28-19+.

What are the key properties of ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).