5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride

C13H16ClN3O2S2 — CID 71636197

IUPAC5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(SCC3CCNCC3)nc2c1
InChIInChI=1S/C13H15N3O2S2.ClH/c17-16(18)10-1-2-12-11(7-10)15-13(20-12)19-8-9-3-5-14-6-4-9;/h1-2,7,9,14H,3-6,8H2;1H
InChIKeyZMRDGGWDTFBMLF-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.72
Rot. Bonds4

About 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride

5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride (PubChem CID 71636197) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
PubChem CID71636197
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(SCC3CCNCC3)nc2c1
InChIInChI=1S/C13H15N3O2S2.ClH/c17-16(18)10-1-2-12-11(7-10)15-13(20-12)19-8-9-3-5-14-6-4-9;/h1-2,7,9,14H,3-6,8H2;1H
InChIKeyZMRDGGWDTFBMLF-UHFFFAOYSA-N
XLogP3.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride (CID 71636197) is 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2sc(SCC3CCNCC3)nc2c1.
What is the InChIKey of 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The InChIKey is ZMRDGGWDTFBMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2.ClH/c17-16(18)10-1-2-12-11(7-10)15-13(20-12)19-8-9-3-5-14-6-4-9;/h1-2,7,9,14H,3-6,8H2;1H.
What are the key properties of 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride has a molecular weight of 345.88 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 71636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).