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

C28H23FN2O4S — CID 5290118

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

ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5290118) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5290118
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-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(F)cc3)c(=O)n2C1c1ccc(OC)c2ccccc12
• InChI: InChI=1S/C28H23FN2O4S/c1-4-35-27(33)24-16(2)30-28-31(26(32)23(36-28)15-17-9-11-18(29)12-10-17)25(24)21-13-14-22(34-3)20-8-6-5-7-19(20)21/h5-15,25H,4H2,1-3H3/b23-15+
• InChIKey: WLOOHIJLDKIDGA-HZHRSRAPSA-N
• XLogP: 4.10
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5290118) is ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-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(F)cc3)c(=O)n2C1c1ccc(OC)c2ccccc12.

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

The InChIKey is WLOOHIJLDKIDGA-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-4-35-27(33)24-16(2)30-28-31(26(32)23(36-28)15-17-9-11-18(29)12-10-17)25(24)21-13-14-22(34-3)20-8-6-5-7-19(20)21/h5-15,25H,4H2,1-3H3/b23-15+.

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

ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-fluorophenyl)methylidene]-5-(4-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5290118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).