2-phenyl-1,3-benzothiazole-5,6-diol

C13H9NO2S — CID 141168347

IUPAC2-phenyl-1,3-benzothiazole-5,6-diol
SMILESOc1cc2nc(-c3ccccc3)sc2cc1O
InChIInChI=1S/C13H9NO2S/c15-10-6-9-12(7-11(10)16)17-13(14-9)8-4-2-1-3-5-8/h1-7,15-16H
InChIKeyBSNRMIXPLLKBNM-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.37
Rot. Bonds1

About 2-phenyl-1,3-benzothiazole-5,6-diol

2-phenyl-1,3-benzothiazole-5,6-diol (PubChem CID 141168347) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-phenyl-1,3-benzothiazole-5,6-diol.

Molecular Properties

Compound Name2-phenyl-1,3-benzothiazole-5,6-diol
PubChem CID141168347
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name2-phenyl-1,3-benzothiazole-5,6-diol
SMILESOc1cc2nc(-c3ccccc3)sc2cc1O
InChIInChI=1S/C13H9NO2S/c15-10-6-9-12(7-11(10)16)17-13(14-9)8-4-2-1-3-5-8/h1-7,15-16H
InChIKeyBSNRMIXPLLKBNM-UHFFFAOYSA-N
XLogP3.37
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-benzothiazole-5,6-diol?
The IUPAC name of 2-phenyl-1,3-benzothiazole-5,6-diol (CID 141168347) is 2-phenyl-1,3-benzothiazole-5,6-diol.
What is the SMILES notation for 2-phenyl-1,3-benzothiazole-5,6-diol?
The canonical SMILES for 2-phenyl-1,3-benzothiazole-5,6-diol is Oc1cc2nc(-c3ccccc3)sc2cc1O.
What is the InChIKey of 2-phenyl-1,3-benzothiazole-5,6-diol?
The InChIKey is BSNRMIXPLLKBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-10-6-9-12(7-11(10)16)17-13(14-9)8-4-2-1-3-5-8/h1-7,15-16H.
What are the key properties of 2-phenyl-1,3-benzothiazole-5,6-diol?
2-phenyl-1,3-benzothiazole-5,6-diol has a molecular weight of 243.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-benzothiazole-5,6-diol is sourced from PubChem (CID 141168347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).