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

C26H25FN2O5S — CID 129442124

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

ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442124) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442124
• Molecular Formula: C26H25FN2O5S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.15
• IUPAC Name: ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C26H25FN2O5S/c1-5-33-20-14-17(9-12-19(20)32-4)23-22(25(31)34-6-2)15(3)28-26-29(23)24(30)21(35-26)13-16-7-10-18(27)11-8-16/h7-14,23H,5-6H2,1-4H3/t23-/m0/s1
• InChIKey: DZMDOYKCRQSHJB-QHCPKHFHSA-N
• XLogP: 3.34
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442124) is ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is DZMDOYKCRQSHJB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-5-33-20-14-17(9-12-19(20)32-4)23-22(25(31)34-6-2)15(3)28-26-29(23)24(30)21(35-26)13-16-7-10-18(27)11-8-16/h7-14,23H,5-6H2,1-4H3/t23-/m0/s1.

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

ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).