2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride

C12H15ClN4O2S — CID 71639524

IUPAC2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
SMILESCC1CNCCN1c1nc2cc([N+](=O)[O-])ccc2s1.Cl
InChIInChI=1S/C12H14N4O2S.ClH/c1-8-7-13-4-5-15(8)12-14-10-6-9(16(17)18)2-3-11(10)19-12;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyHMBJZHIEORWGCA-UHFFFAOYSA-N
MW314.80 g/mol
LogP2.42
Rot. Bonds2

About 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride

2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride (PubChem CID 71639524) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
PubChem CID71639524
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
SMILESCC1CNCCN1c1nc2cc([N+](=O)[O-])ccc2s1.Cl
InChIInChI=1S/C12H14N4O2S.ClH/c1-8-7-13-4-5-15(8)12-14-10-6-9(16(17)18)2-3-11(10)19-12;/h2-3,6,8,13H,4-5,7H2,1H3;1H
InChIKeyHMBJZHIEORWGCA-UHFFFAOYSA-N
XLogP2.42
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 52.42
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 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride (CID 71639524) is 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride is CC1CNCCN1c1nc2cc([N+](=O)[O-])ccc2s1.Cl.
What is the InChIKey of 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride?
The InChIKey is HMBJZHIEORWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S.ClH/c1-8-7-13-4-5-15(8)12-14-10-6-9(16(17)18)2-3-11(10)19-12;/h2-3,6,8,13H,4-5,7H2,1H3;1H.
What are the key properties of 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride?
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride has a molecular weight of 314.80 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 71639524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).