5-nitro-2,1-benzothiazole-3-diazonium

C7H3N4O2S+ — CID 71340969

IUPAC5-nitro-2,1-benzothiazole-3-diazonium
SMILESN#[N+]c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C7H3N4O2S/c8-9-7-5-3-4(11(12)13)1-2-6(5)10-14-7/h1-3H/q+1
InChIKeyMVVIKFWGXXAETP-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.69
Rot. Bonds1

About 5-nitro-2,1-benzothiazole-3-diazonium

5-nitro-2,1-benzothiazole-3-diazonium (PubChem CID 71340969) has the molecular formula C7H3N4O2S+ and a molecular weight of 207.19 g/mol. Its IUPAC name is 5-nitro-2,1-benzothiazole-3-diazonium.

Molecular Properties

Compound Name5-nitro-2,1-benzothiazole-3-diazonium
PubChem CID71340969
Molecular FormulaC7H3N4O2S+
Molecular Weight207.19 g/mol
Exact Mass207.00
IUPAC Name5-nitro-2,1-benzothiazole-3-diazonium
SMILESN#[N+]c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C7H3N4O2S/c8-9-7-5-3-4(11(12)13)1-2-6(5)10-14-7/h1-3H/q+1
InChIKeyMVVIKFWGXXAETP-UHFFFAOYSA-N
XLogP2.69
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,1-benzothiazole-3-diazonium?
The IUPAC name of 5-nitro-2,1-benzothiazole-3-diazonium (CID 71340969) is 5-nitro-2,1-benzothiazole-3-diazonium.
What is the SMILES notation for 5-nitro-2,1-benzothiazole-3-diazonium?
The canonical SMILES for 5-nitro-2,1-benzothiazole-3-diazonium is N#[N+]c1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-2,1-benzothiazole-3-diazonium?
The InChIKey is MVVIKFWGXXAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N4O2S/c8-9-7-5-3-4(11(12)13)1-2-6(5)10-14-7/h1-3H/q+1.
What are the key properties of 5-nitro-2,1-benzothiazole-3-diazonium?
5-nitro-2,1-benzothiazole-3-diazonium has a molecular weight of 207.19 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,1-benzothiazole-3-diazonium is sourced from PubChem (CID 71340969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).