2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

C17H18N5O2S+ — CID 8933129

IUPAC2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1
InChIKeyOZABYZOSCZHHBI-UHFFFAOYSA-O
MW356.43 g/mol
LogP1.50
Rot. Bonds4

About 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (PubChem CID 8933129) has the molecular formula C17H18N5O2S+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
PubChem CID8933129
Molecular FormulaC17H18N5O2S+
Molecular Weight356.43 g/mol
Exact Mass356.12
IUPAC Name2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1
InChIKeyOZABYZOSCZHHBI-UHFFFAOYSA-O
XLogP1.50
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.50
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-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole (CID 8933129) is 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cn1.
What is the InChIKey of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is OZABYZOSCZHHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole?
2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 356.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-nitro-3-pyridinyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 8933129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).