3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine

C15H15N5O2S — CID 59882413

IUPAC3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine
SMILESCN(C)c1ccc(/N=N/c2snc3ccc(NOO)cc23)cc1
InChIInChI=1S/C15H15N5O2S/c1-20(2)12-6-3-10(4-7-12)16-17-15-13-9-11(18-22-21)5-8-14(13)19-23-15/h3-9,18,21H,1-2H3/b17-16+
InChIKeyCZHQJJLMEPMNHF-WUKNDPDISA-N
MW329.39 g/mol
LogP4.59
Rot. Bonds5

About 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine

3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine (PubChem CID 59882413) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine
PubChem CID59882413
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine
SMILESCN(C)c1ccc(/N=N/c2snc3ccc(NOO)cc23)cc1
InChIInChI=1S/C15H15N5O2S/c1-20(2)12-6-3-10(4-7-12)16-17-15-13-9-11(18-22-21)5-8-14(13)19-23-15/h3-9,18,21H,1-2H3/b17-16+
InChIKeyCZHQJJLMEPMNHF-WUKNDPDISA-N
XLogP4.59
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine (CID 59882413) is 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine is CN(C)c1ccc(/N=N/c2snc3ccc(NOO)cc23)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine?
The InChIKey is CZHQJJLMEPMNHF-WUKNDPDISA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-20(2)12-6-3-10(4-7-12)16-17-15-13-9-11(18-22-21)5-8-14(13)19-23-15/h3-9,18,21H,1-2H3/b17-16+.
What are the key properties of 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine?
3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine has a molecular weight of 329.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine is sourced from PubChem (CID 59882413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).