(4-nitro-1,3-benzothiazol-2-yl)diazene

C7H4N4O2S — CID 173273072

IUPAC(4-nitro-1,3-benzothiazol-2-yl)diazene
SMILES[H]/N=N/c1nc2c([N+](=O)[O-])cccc2s1
InChIInChI=1S/C7H4N4O2S/c8-10-7-9-6-4(11(12)13)2-1-3-5(6)14-7/h1-3,8H/b10-8+
InChIKeyBGUHQXICSNQMHC-CSKARUKUSA-N
MW208.20 g/mol
LogP2.87
Rot. Bonds2

About (4-nitro-1,3-benzothiazol-2-yl)diazene

(4-nitro-1,3-benzothiazol-2-yl)diazene (PubChem CID 173273072) has the molecular formula C7H4N4O2S and a molecular weight of 208.20 g/mol. Its IUPAC name is (4-nitro-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Name(4-nitro-1,3-benzothiazol-2-yl)diazene
PubChem CID173273072
Molecular FormulaC7H4N4O2S
Molecular Weight208.20 g/mol
Exact Mass208.01
IUPAC Name(4-nitro-1,3-benzothiazol-2-yl)diazene
SMILES[H]/N=N/c1nc2c([N+](=O)[O-])cccc2s1
InChIInChI=1S/C7H4N4O2S/c8-10-7-9-6-4(11(12)13)2-1-3-5(6)14-7/h1-3,8H/b10-8+
InChIKeyBGUHQXICSNQMHC-CSKARUKUSA-N
XLogP2.87
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 (4-nitro-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of (4-nitro-1,3-benzothiazol-2-yl)diazene (CID 173273072) is (4-nitro-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for (4-nitro-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for (4-nitro-1,3-benzothiazol-2-yl)diazene is [H]/N=N/c1nc2c([N+](=O)[O-])cccc2s1.
What is the InChIKey of (4-nitro-1,3-benzothiazol-2-yl)diazene?
The InChIKey is BGUHQXICSNQMHC-CSKARUKUSA-N. The full InChI is InChI=1S/C7H4N4O2S/c8-10-7-9-6-4(11(12)13)2-1-3-5(6)14-7/h1-3,8H/b10-8+.
What are the key properties of (4-nitro-1,3-benzothiazol-2-yl)diazene?
(4-nitro-1,3-benzothiazol-2-yl)diazene has a molecular weight of 208.20 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 173273072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).