5-nitro-2,1-benzothiazol-4-amine

C7H5N3O2S — CID 12629177

IUPAC5-nitro-2,1-benzothiazol-4-amine
SMILESNc1c([N+](=O)[O-])ccc2nscc12
InChIInChI=1S/C7H5N3O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H,8H2
InChIKeyMJQSGNPXDYCKQE-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.79
Rot. Bonds1

About 5-nitro-2,1-benzothiazol-4-amine

5-nitro-2,1-benzothiazol-4-amine (PubChem CID 12629177) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 5-nitro-2,1-benzothiazol-4-amine.

Molecular Properties

Compound Name5-nitro-2,1-benzothiazol-4-amine
PubChem CID12629177
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name5-nitro-2,1-benzothiazol-4-amine
SMILESNc1c([N+](=O)[O-])ccc2nscc12
InChIInChI=1S/C7H5N3O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H,8H2
InChIKeyMJQSGNPXDYCKQE-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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Related Compounds

2,1-Benzisothiazol-3-amine, 5-nitro-
CID 84367
5-Nitro-2,1-benzisothiazole
CID 9989837
4-Nitro-2,1-benzisothiazole
CID 10397386
7-Nitro-2,1-benzisothiazole
CID 10261696
2,1,3-Benzothiadiazole, 4-methyl-5-nitro-
CID 676446
6-Nitrobenzo[c]isothiazole
CID 12255799
5-Nitro-2,1-benzothiazole-3-diazonium
CID 71340969
5-Nitro-2,1-benzothiazole-3-diazonium hydrogensulfate
CID 129842822
4,6-Dinitro-2,1-benzothiazole
CID 134858532
2,1-Benzothiazole-4,5-diamine
CID 12629178
6-Methyl-7-nitro-2,1-benzothiazole
CID 12645042
5-Methyl-4-nitro-2,1-benzothiazole
CID 12645045

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,1-benzothiazol-4-amine?
The IUPAC name of 5-nitro-2,1-benzothiazol-4-amine (CID 12629177) is 5-nitro-2,1-benzothiazol-4-amine.
What is the SMILES notation for 5-nitro-2,1-benzothiazol-4-amine?
The canonical SMILES for 5-nitro-2,1-benzothiazol-4-amine is Nc1c([N+](=O)[O-])ccc2nscc12.
What is the InChIKey of 5-nitro-2,1-benzothiazol-4-amine?
The InChIKey is MJQSGNPXDYCKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-7-4-3-13-9-5(4)1-2-6(7)10(11)12/h1-3H,8H2.
What are the key properties of 5-nitro-2,1-benzothiazol-4-amine?
5-nitro-2,1-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-2,1-benzothiazol-4-amine is sourced from PubChem (CID 12629177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).