8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C25H20N4O9S — CID 44663110

About 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 44663110) has the molecular formula C25H20N4O9S and a molecular weight of 552.52 g/mol. Its IUPAC name is 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 44663110
• Molecular Formula: C25H20N4O9S
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.10
• IUPAC Name: 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: CCOC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N4O9S/c1-3-38-25(32)20-18(14-6-10-16(11-7-14)29(35)36)19(24(31)37-2)21(26)27-22(30)17(39-23(20)27)12-13-4-8-15(9-5-13)28(33)34/h4-12,18H,3,26H2,1-2H3/b17-12+
• InChIKey: SOHBWBSGQTZOSC-SFQUDFHCSA-N
• XLogP: 1.37
• TPSA: 186.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 44663110) is 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is SOHBWBSGQTZOSC-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H20N4O9S/c1-3-38-25(32)20-18(14-6-10-16(11-7-14)29(35)36)19(24(31)37-2)21(26)27-22(30)17(39-23(20)27)12-13-4-8-15(9-5-13)28(33)34/h4-12,18H,3,26H2,1-2H3/b17-12+.

What are the key properties of 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 552.52 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 44663110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).