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

C27H26Cl2N2O5S — CID 126026640

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

2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126026640) has the molecular formula C27H26Cl2N2O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126026640
• Molecular Formula: C27H26Cl2N2O5S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.09
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c(=O)n21
• InChI: InChI=1S/C27H26Cl2N2O5S/c1-4-11-35-21-8-6-5-7-19(21)24-23(26(33)36-13-12-34-3)16(2)30-27-31(24)25(32)22(37-27)14-17-9-10-18(28)15-20(17)29/h5-10,14-15,24H,4,11-13H2,1-3H3/b22-14+/t24-/m0/s1
• InChIKey: YUYVVXXRWWATLF-XPCGLTFESA-N
• XLogP: 4.52
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126026640) is 2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c(=O)n21.

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

The InChIKey is YUYVVXXRWWATLF-XPCGLTFESA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-4-11-35-21-8-6-5-7-19(21)24-23(26(33)36-13-12-34-3)16(2)30-27-31(24)25(32)22(37-27)14-17-9-10-18(28)15-20(17)29/h5-10,14-15,24H,4,11-13H2,1-3H3/b22-14+/t24-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126026640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).