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

C29H32N2O6S — CID 126024163

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

2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126024163) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)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-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126024163
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)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(OC)cc3C)c(=O)n21
• InChI: InChI=1S/C29H32N2O6S/c1-6-13-36-23-10-8-7-9-22(23)26-25(28(33)37-15-14-34-4)19(3)30-29-31(26)27(32)24(38-29)17-20-11-12-21(35-5)16-18(20)2/h7-12,16-17,26H,6,13-15H2,1-5H3/b24-17+/t26-/m0/s1
• InChIKey: SHTMHXYENNTQBN-ASSGYOTOSA-N
• XLogP: 3.53
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(4-methoxy-2-methylphenyl)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-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126024163) is 2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)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-[(4-methoxy-2-methylphenyl)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-[(4-methoxy-2-methylphenyl)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(OC)cc3C)c(=O)n21.

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

The InChIKey is SHTMHXYENNTQBN-ASSGYOTOSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-6-13-36-23-10-8-7-9-22(23)26-25(28(33)37-15-14-34-4)19(3)30-29-31(26)27(32)24(38-29)17-20-11-12-21(35-5)16-18(20)2/h7-12,16-17,26H,6,13-15H2,1-5H3/b24-17+/t26-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126024163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).