7-nitro-2-piperidin-1-yl-1,3-benzothiazole

C12H13N3O2S — CID 102172622

IUPAC7-nitro-2-piperidin-1-yl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc2nc(N3CCCCC3)sc12
InChIInChI=1S/C12H13N3O2S/c16-15(17)10-6-4-5-9-11(10)18-12(13-9)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
InChIKeyACYISFRFJRWYRE-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.19
Rot. Bonds2

About 7-nitro-2-piperidin-1-yl-1,3-benzothiazole

7-nitro-2-piperidin-1-yl-1,3-benzothiazole (PubChem CID 102172622) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 7-nitro-2-piperidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name7-nitro-2-piperidin-1-yl-1,3-benzothiazole
PubChem CID102172622
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name7-nitro-2-piperidin-1-yl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc2nc(N3CCCCC3)sc12
InChIInChI=1S/C12H13N3O2S/c16-15(17)10-6-4-5-9-11(10)18-12(13-9)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
InChIKeyACYISFRFJRWYRE-UHFFFAOYSA-N
XLogP3.19
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 7-nitro-2-piperidin-1-yl-1,3-benzothiazole?
The IUPAC name of 7-nitro-2-piperidin-1-yl-1,3-benzothiazole (CID 102172622) is 7-nitro-2-piperidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 7-nitro-2-piperidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 7-nitro-2-piperidin-1-yl-1,3-benzothiazole is O=[N+]([O-])c1cccc2nc(N3CCCCC3)sc12.
What is the InChIKey of 7-nitro-2-piperidin-1-yl-1,3-benzothiazole?
The InChIKey is ACYISFRFJRWYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-15(17)10-6-4-5-9-11(10)18-12(13-9)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2.
What are the key properties of 7-nitro-2-piperidin-1-yl-1,3-benzothiazole?
7-nitro-2-piperidin-1-yl-1,3-benzothiazole has a molecular weight of 263.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-piperidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 102172622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).