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

C28H24N2O4S — CID 72522873

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

ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 72522873) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 72522873
• Molecular Formula: C28H24N2O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.15
• IUPAC Name: ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C)cc4)o3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C28H24N2O4S/c1-4-33-27(32)24-18(3)29-28-30(25(24)20-8-6-5-7-9-20)26(31)23(35-28)16-21-14-15-22(34-21)19-12-10-17(2)11-13-19/h5-16,25H,4H2,1-3H3
• InChIKey: VLBVJUCMROHQPP-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 72522873) is ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C)cc4)o3)c(=O)n2C1c1ccccc1.

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

The InChIKey is VLBVJUCMROHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-4-33-27(32)24-18(3)29-28-30(25(24)20-8-6-5-7-9-20)26(31)23(35-28)16-21-14-15-22(34-21)19-12-10-17(2)11-13-19/h5-16,25H,4H2,1-3H3.

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

ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 72522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).