6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol

C12H14N4O7S — CID 175688916

About 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol

6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol (PubChem CID 175688916) has the molecular formula C12H14N4O7S and a molecular weight of 358.33 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol.

Molecular Properties

• Compound Name: 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
• PubChem CID: 175688916
• Molecular Formula: C12H14N4O7S
• Molecular Weight: 358.33 g/mol
• Exact Mass: 358.06
• IUPAC Name: 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol
• SMILES: O=[N+]([O-])c1ccc(NC2C(O)OC(CO)C(O)C2O)c2nsnc12
• InChI: InChI=1S/C12H14N4O7S/c17-3-6-10(18)11(19)9(12(20)23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2
• InChIKey: AGOCKIDZRZSDJC-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 171.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.33
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
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 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol?

The IUPAC name of 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol (CID 175688916) is 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol.

What is the SMILES notation for 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol?

The canonical SMILES for 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol is O=[N+]([O-])c1ccc(NC2C(O)OC(CO)C(O)C2O)c2nsnc12.

What is the InChIKey of 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol?

The InChIKey is AGOCKIDZRZSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7S/c17-3-6-10(18)11(19)9(12(20)23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2.

What are the key properties of 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol?

6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol has a molecular weight of 358.33 g/mol, XLogP of -1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(hydroxymethyl)-3-[(4-nitro-2,1,3-benzothiadiazol-7-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 175688916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).