2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H40N2O7S — CID 126020724

About 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126020724) has the molecular formula C37H40N2O7S and a molecular weight of 656.80 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126020724
• Molecular Formula: C37H40N2O7S
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.26
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C)c4)c(OCC)c3)c(=O)n21
• InChI: InChI=1S/C37H40N2O7S/c1-6-17-44-29-14-9-8-13-28(29)34-33(36(41)45-19-18-42-5)25(4)38-37-39(34)35(40)32(47-37)22-26-15-16-30(31(21-26)43-7-2)46-23-27-12-10-11-24(3)20-27/h8-16,20-22,34H,6-7,17-19,23H2,1-5H3/b32-22+/t34-/m0/s1
• InChIKey: MFKXSOXNLXLCTD-HVKIWYFVSA-N
• XLogP: 5.50
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126020724) is 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C)c4)c(OCC)c3)c(=O)n21.

What is the InChIKey of 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MFKXSOXNLXLCTD-HVKIWYFVSA-N. The full InChI is InChI=1S/C37H40N2O7S/c1-6-17-44-29-14-9-8-13-28(29)34-33(36(41)45-19-18-42-5)25(4)38-37-39(34)35(40)32(47-37)22-26-15-16-30(31(21-26)43-7-2)46-23-27-12-10-11-24(3)20-27/h8-16,20-22,34H,6-7,17-19,23H2,1-5H3/b32-22+/t34-/m0/s1.

What are the key properties of 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 656.80 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126020724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).