4-nitro-1,3-benzothiazol-5-amine

C7H5N3O2S — CID 43451436

IUPAC4-nitro-1,3-benzothiazol-5-amine
SMILESNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H,8H2
InChIKeyVIAMARGNYJIAPP-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.79
Rot. Bonds1

About 4-nitro-1,3-benzothiazol-5-amine

4-nitro-1,3-benzothiazol-5-amine (PubChem CID 43451436) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4-nitro-1,3-benzothiazol-5-amine
PubChem CID43451436
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name4-nitro-1,3-benzothiazol-5-amine
SMILESNc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H,8H2
InChIKeyVIAMARGNYJIAPP-UHFFFAOYSA-N
XLogP1.79
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-5-amine?
The IUPAC name of 4-nitro-1,3-benzothiazol-5-amine (CID 43451436) is 4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for 4-nitro-1,3-benzothiazol-5-amine is Nc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is VIAMARGNYJIAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H,8H2.
What are the key properties of 4-nitro-1,3-benzothiazol-5-amine?
4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 195.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 43451436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).