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

C31H28Cl2N2O6S — CID 126021215

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

2-methoxyethyl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126021215) has the molecular formula C31H28Cl2N2O6S and a molecular weight of 627.55 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126021215
• Molecular Formula: C31H28Cl2N2O6S
• Molecular Weight: 627.55 g/mol
• Exact Mass: 626.10
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]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(-c4cc(Cl)ccc4Cl)o3)c(=O)n21
• InChI: InChI=1S/C31H28Cl2N2O6S/c1-4-13-39-24-8-6-5-7-21(24)28-27(30(37)40-15-14-38-3)18(2)34-31-35(28)29(36)26(42-31)17-20-10-12-25(41-20)22-16-19(32)9-11-23(22)33/h5-12,16-17,28H,4,13-15H2,1-3H3/b26-17+/t28-/m0/s1
• InChIKey: NMDPXOARHYXGGB-RGFRMHDHSA-N
• XLogP: 5.78
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	5.78
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-[[5-(2,5-dichlorophenyl)furan-2-yl]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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126021215) is 2-methoxyethyl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]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-[[5-(2,5-dichlorophenyl)furan-2-yl]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-[[5-(2,5-dichlorophenyl)furan-2-yl]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(-c4cc(Cl)ccc4Cl)o3)c(=O)n21.

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

The InChIKey is NMDPXOARHYXGGB-RGFRMHDHSA-N. The full InChI is InChI=1S/C31H28Cl2N2O6S/c1-4-13-39-24-8-6-5-7-21(24)28-27(30(37)40-15-14-38-3)18(2)34-31-35(28)29(36)26(42-31)17-20-10-12-25(41-20)22-16-19(32)9-11-23(22)33/h5-12,16-17,28H,4,13-15H2,1-3H3/b26-17+/t28-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.55 g/mol, XLogP of 5.78, 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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126021215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).