2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26N2O7S — CID 4617590

About 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4617590) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4617590
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2C1c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C30H26N2O7S/c1-18-6-8-20(9-7-18)17-24-27(33)32-26(25(19(2)31-30(32)40-24)29(35)38-16-15-36-3)21-10-12-22(13-11-21)39-28(34)23-5-4-14-37-23/h4-14,17,26H,15-16H2,1-3H3
• InChIKey: LFAQLZFKTWOPTR-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4617590) is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2C1c1ccc(OC(=O)c2ccco2)cc1.

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

The InChIKey is LFAQLZFKTWOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-18-6-8-20(9-7-18)17-24-27(33)32-26(25(19(2)31-30(32)40-24)29(35)38-16-15-36-3)21-10-12-22(13-11-21)39-28(34)23-5-4-14-37-23/h4-14,17,26H,15-16H2,1-3H3.

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

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4617590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).