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

C28H23FN2O4S — CID 2289920

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

ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2289920) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2289920
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-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)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C28H23FN2O4S/c1-4-35-27(33)23-16(2)30-28-31(26(32)22(36-28)15-17-9-12-19(29)13-10-17)25(23)24-20-8-6-5-7-18(20)11-14-21(24)34-3/h5-15,25H,4H2,1-3H3/b22-15+/t25-/m1/s1
• InChIKey: OYDXUZIRPCCZQH-WNRWPCNTSA-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,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2289920) is ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-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,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-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)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is OYDXUZIRPCCZQH-WNRWPCNTSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-4-35-27(33)23-16(2)30-28-31(26(32)22(36-28)15-17-9-12-19(29)13-10-17)25(23)24-20-8-6-5-7-18(20)11-14-21(24)34-3/h5-15,25H,4H2,1-3H3/b22-15+/t25-/m1/s1.

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

ethyl (2E,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-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,5S)-2-[(4-fluorophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).