4-nitro-1,3-benzothiazole

C7H4N2O2S — CID 601876

IUPAC4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc2scnc12
InChIInChI=1S/C7H4N2O2S/c10-9(11)5-2-1-3-6-7(5)8-4-12-6/h1-4H
InChIKeyHTEFJELLZLFAQE-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.20
Rot. Bonds1

About 4-nitro-1,3-benzothiazole

4-nitro-1,3-benzothiazole (PubChem CID 601876) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name4-nitro-1,3-benzothiazole
PubChem CID601876
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc2scnc12
InChIInChI=1S/C7H4N2O2S/c10-9(11)5-2-1-3-6-7(5)8-4-12-6/h1-4H
InChIKeyHTEFJELLZLFAQE-UHFFFAOYSA-N
XLogP2.20
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-nitro-1,3-benzothiazole?
The IUPAC name of 4-nitro-1,3-benzothiazole (CID 601876) is 4-nitro-1,3-benzothiazole.
What is the SMILES notation for 4-nitro-1,3-benzothiazole?
The canonical SMILES for 4-nitro-1,3-benzothiazole is O=[N+]([O-])c1cccc2scnc12.
What is the InChIKey of 4-nitro-1,3-benzothiazole?
The InChIKey is HTEFJELLZLFAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c10-9(11)5-2-1-3-6-7(5)8-4-12-6/h1-4H.
What are the key properties of 4-nitro-1,3-benzothiazole?
4-nitro-1,3-benzothiazole has a molecular weight of 180.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,3-benzothiazole is sourced from PubChem (CID 601876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).