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

C28H21N3O8S — CID 2858812

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

ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2858812) has the molecular formula C28H21N3O8S and a molecular weight of 559.56 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2858812
• Molecular Formula: C28H21N3O8S
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.10
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)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([N+](=O)[O-])cc4)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H21N3O8S/c1-3-36-27(33)24-15(2)29-28-30(25(24)17-6-10-21-22(12-17)38-14-37-21)26(32)23(40-28)13-19-9-11-20(39-19)16-4-7-18(8-5-16)31(34)35/h4-13,25H,3,14H2,1-2H3
• InChIKey: PNINCPFIYKYRRV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2858812) is ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)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([N+](=O)[O-])cc4)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is PNINCPFIYKYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O8S/c1-3-36-27(33)24-15(2)29-28-30(25(24)17-6-10-21-22(12-17)38-14-37-21)26(32)23(40-28)13-19-9-11-20(39-19)16-4-7-18(8-5-16)31(34)35/h4-13,25H,3,14H2,1-2H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2858812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).