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

C29H25N3O6S — CID 123189957

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

ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 123189957) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 123189957
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C)c(N=O)c4)o3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C29H25N3O6S/c1-5-37-28(34)25-17(3)30-29-32(26(25)20-8-6-7-9-23(20)36-4)27(33)24(39-29)15-19-12-13-22(38-19)18-11-10-16(2)21(14-18)31-35/h6-15,26H,5H2,1-4H3
• InChIKey: PKXXNEHJMGSOMR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 112.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 123189957) is ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C)c(N=O)c4)o3)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is PKXXNEHJMGSOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-5-37-28(34)25-17(3)30-29-32(26(25)20-8-6-7-9-23(20)36-4)27(33)24(39-29)15-19-12-13-22(38-19)18-11-10-16(2)21(14-18)31-35/h6-15,26H,5H2,1-4H3.

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

ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-methoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrosophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 123189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).