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

C29H30N2O8S — CID 126017205

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126017205) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126017205
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21
• InChI: InChI=1S/C29H30N2O8S/c1-6-38-25-20(8-7-9-21(25)36-4)24-23(28(34)39-15-14-35-3)17(2)30-29-31(24)26(32)22(40-29)16-18-10-12-19(13-11-18)27(33)37-5/h7-13,16,24H,6,14-15H2,1-5H3/b22-16+/t24-/m0/s1
• InChIKey: CRZIDTOHMMFEBZ-KZVLXBEFSA-N
• XLogP: 2.62
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126017205) is 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n21.

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

The InChIKey is CRZIDTOHMMFEBZ-KZVLXBEFSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-6-38-25-20(8-7-9-21(25)36-4)24-23(28(34)39-15-14-35-3)17(2)30-29-31(24)26(32)22(40-29)16-18-10-12-19(13-11-18)27(33)37-5/h7-13,16,24H,6,14-15H2,1-5H3/b22-16+/t24-/m0/s1.

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

2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126017205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).