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

C29H23FN2O6S — CID 21169369

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

ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21169369) has the molecular formula C29H23FN2O6S and a molecular weight of 546.58 g/mol. Its IUPAC name is ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21169369
• Molecular Formula: C29H23FN2O6S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.13
• IUPAC Name: ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C29H23FN2O6S/c1-4-37-28(35)24-16(2)31-29-32(25(24)18-9-11-20(30)12-10-18)26(33)23(39-29)15-21-13-14-22(38-21)17-5-7-19(8-6-17)27(34)36-3/h5-15,25H,4H2,1-3H3/b23-15+
• InChIKey: GCQZNKYKAZKUBW-HZHRSRAPSA-N
• XLogP: 3.98
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21169369) is ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is GCQZNKYKAZKUBW-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H23FN2O6S/c1-4-37-28(35)24-16(2)31-29-32(25(24)18-9-11-20(30)12-10-18)26(33)23(39-29)15-21-13-14-22(38-21)17-5-7-19(8-6-17)27(34)36-3/h5-15,25H,4H2,1-3H3/b23-15+.

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

ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-fluorophenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21169369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).