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

C37H37N3O7S — CID 126165850

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

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126165850) has the molecular formula C37H37N3O7S and a molecular weight of 667.78 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126165850
• Molecular Formula: C37H37N3O7S
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.24
• IUPAC Name: ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-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(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C37H37N3O7S/c1-4-45-29-21-24(13-18-28(29)47-23-31(41)39-19-9-10-20-39)22-30-35(42)40-34(26-14-16-27(44-3)17-15-26)32(36(43)46-5-2)33(38-37(40)48-30)25-11-7-6-8-12-25/h6-8,11-18,21-22,34H,4-5,9-10,19-20,23H2,1-3H3/b30-22+/t34-/m0/s1
• InChIKey: NRDIPPYDUFCPRP-NMJFULAISA-N
• XLogP: 4.34
• TPSA: 108.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126165850) is ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-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(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is NRDIPPYDUFCPRP-NMJFULAISA-N. The full InChI is InChI=1S/C37H37N3O7S/c1-4-45-29-21-24(13-18-28(29)47-23-31(41)39-19-9-10-20-39)22-30-35(42)40-34(26-14-16-27(44-3)17-15-26)32(36(43)46-5-2)33(38-37(40)48-30)25-11-7-6-8-12-25/h6-8,11-18,21-22,34H,4-5,9-10,19-20,23H2,1-3H3/b30-22+/t34-/m0/s1.

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

ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 667.78 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126165850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).