6-nitro-1,3-benzothiazol-2-amine

C7H5N3O2S — CID 22704

IUPAC6-nitro-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
InChIKeyGPNAVOJCQIEKQF-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.79
Rot. Bonds1

About 6-nitro-1,3-benzothiazol-2-amine

6-nitro-1,3-benzothiazol-2-amine (PubChem CID 22704) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-nitro-1,3-benzothiazol-2-amine
PubChem CID22704
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name6-nitro-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
InChIKeyGPNAVOJCQIEKQF-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': '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 6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-nitro-1,3-benzothiazol-2-amine (CID 22704) is 6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-nitro-1,3-benzothiazol-2-amine is Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is GPNAVOJCQIEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9).
What are the key properties of 6-nitro-1,3-benzothiazol-2-amine?
6-nitro-1,3-benzothiazol-2-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 6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).