2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol

C17H13N7O2S — CID 169013692

IUPAC2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol
SMILESCn1nccc1/N=N/c1cc(O)c(/N=N/c2snc3ccccc23)cc1O
InChIInChI=1S/C17H13N7O2S/c1-24-16(6-7-18-24)21-19-12-8-15(26)13(9-14(12)25)20-22-17-10-4-2-3-5-11(10)23-27-17/h2-9,25-26H,1H3/b21-19+,22-20+
InChIKeyBVIVQPLDOHXELM-FLFKKZLDSA-N
MW379.41 g/mol
LogP5.27
Rot. Bonds4

About 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol

2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol (PubChem CID 169013692) has the molecular formula C17H13N7O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol
PubChem CID169013692
Molecular FormulaC17H13N7O2S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol
SMILESCn1nccc1/N=N/c1cc(O)c(/N=N/c2snc3ccccc23)cc1O
InChIInChI=1S/C17H13N7O2S/c1-24-16(6-7-18-24)21-19-12-8-15(26)13(9-14(12)25)20-22-17-10-4-2-3-5-11(10)23-27-17/h2-9,25-26H,1H3/b21-19+,22-20+
InChIKeyBVIVQPLDOHXELM-FLFKKZLDSA-N
XLogP5.27
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol?
The IUPAC name of 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol (CID 169013692) is 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol?
The canonical SMILES for 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol is Cn1nccc1/N=N/c1cc(O)c(/N=N/c2snc3ccccc23)cc1O.
What is the InChIKey of 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol?
The InChIKey is BVIVQPLDOHXELM-FLFKKZLDSA-N. The full InChI is InChI=1S/C17H13N7O2S/c1-24-16(6-7-18-24)21-19-12-8-15(26)13(9-14(12)25)20-22-17-10-4-2-3-5-11(10)23-27-17/h2-9,25-26H,1H3/b21-19+,22-20+.
What are the key properties of 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol?
2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol has a molecular weight of 379.41 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yldiazenyl)-5-[(2-methylpyrazol-3-yl)diazenyl]benzene-1,4-diol is sourced from PubChem (CID 169013692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).