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

C7H5N3O2S — CID 162716456

IUPAC5-nitro-1,3-benzothiazol-4-amine
SMILESNc1c([N+](=O)[O-])ccc2scnc12
InChIInChI=1S/C7H5N3O2S/c8-6-4(10(11)12)1-2-5-7(6)9-3-13-5/h1-3H,8H2
InChIKeyLUKKMSCNYPBUPR-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.79
Rot. Bonds1

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

5-nitro-1,3-benzothiazol-4-amine (PubChem CID 162716456) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 5-nitro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-nitro-1,3-benzothiazol-4-amine
PubChem CID162716456
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name5-nitro-1,3-benzothiazol-4-amine
SMILESNc1c([N+](=O)[O-])ccc2scnc12
InChIInChI=1S/C7H5N3O2S/c8-6-4(10(11)12)1-2-5-7(6)9-3-13-5/h1-3H,8H2
InChIKeyLUKKMSCNYPBUPR-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 5-nitro-1,3-benzothiazol-4-amine?
The IUPAC name of 5-nitro-1,3-benzothiazol-4-amine (CID 162716456) is 5-nitro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-nitro-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-nitro-1,3-benzothiazol-4-amine is Nc1c([N+](=O)[O-])ccc2scnc12.
What is the InChIKey of 5-nitro-1,3-benzothiazol-4-amine?
The InChIKey is LUKKMSCNYPBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-6-4(10(11)12)1-2-5-7(6)9-3-13-5/h1-3H,8H2.
What are the key properties of 5-nitro-1,3-benzothiazol-4-amine?
5-nitro-1,3-benzothiazol-4-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 5-nitro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 162716456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).