N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline

C20H19N7O6S — CID 16643988

About N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline

N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline (PubChem CID 16643988) has the molecular formula C20H19N7O6S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline
• PubChem CID: 16643988
• Molecular Formula: C20H19N7O6S
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.11
• IUPAC Name: N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline
• SMILES: O=[N+]([O-])c1ccc(N/N=C(/COc2nsnc2N2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C20H19N7O6S/c28-26(29)15-6-7-16(18(12-15)27(30)31)21-22-17(14-4-2-1-3-5-14)13-33-20-19(23-34-24-20)25-8-10-32-11-9-25/h1-7,12,21H,8-11,13H2/b22-17-
• InChIKey: RMLBMMUUTNDHOF-XLNRJJMWSA-N
• XLogP: 3.09
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline?

The IUPAC name of N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline (CID 16643988) is N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline?

The canonical SMILES for N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C(/COc2nsnc2N2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline?

The InChIKey is RMLBMMUUTNDHOF-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H19N7O6S/c28-26(29)15-6-7-16(18(12-15)27(30)31)21-22-17(14-4-2-1-3-5-14)13-33-20-19(23-34-24-20)25-8-10-32-11-9-25/h1-7,12,21H,8-11,13H2/b22-17-.

What are the key properties of N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline?

N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline has a molecular weight of 485.48 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]-1-phenylethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 16643988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).