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

C29H25N3O6S — CID 2860744

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

ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860744) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2860744
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C29H25N3O6S/c1-5-37-28(34)25-18(4)30-29-31(26(25)19-9-6-16(2)7-10-19)27(33)24(39-29)15-21-12-13-23(38-21)22-14-20(32(35)36)11-8-17(22)3/h6-15,26H,5H2,1-4H3
• InChIKey: OQOQATBYGKZQAU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860744) is ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc(C)cc1.

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

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

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

ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).