5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide

C21H16N4O7S2 — CID 19446306

About 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide

5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide (PubChem CID 19446306) has the molecular formula C21H16N4O7S2 and a molecular weight of 500.51 g/mol. Its IUPAC name is 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide
• PubChem CID: 19446306
• Molecular Formula: C21H16N4O7S2
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.05
• IUPAC Name: 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C21H16N4O7S2/c26-20(19-10-7-15(32-19)13-31-18-4-2-1-3-17(18)25(27)28)23-14-5-8-16(9-6-14)34(29,30)24-21-22-11-12-33-21/h1-12H,13H2,(H,22,24)(H,23,26)
• InChIKey: WZPCUHIIJWAWQQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 153.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide (CID 19446306) is 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The InChIKey is WZPCUHIIJWAWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7S2/c26-20(19-10-7-15(32-19)13-31-18-4-2-1-3-17(18)25(27)28)23-14-5-8-16(9-6-14)34(29,30)24-21-22-11-12-33-21/h1-12H,13H2,(H,22,24)(H,23,26).

What are the key properties of 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).