2-(1,3-benzothiazol-2-yl)benzene-1,4-diol

C13H9NO2S — CID 135725006

IUPAC2-(1,3-benzothiazol-2-yl)benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9NO2S/c15-8-5-6-11(16)9(7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
InChIKeyZIRXAKKIXBASQZ-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.37
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol

2-(1,3-benzothiazol-2-yl)benzene-1,4-diol (PubChem CID 135725006) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)benzene-1,4-diol
PubChem CID135725006
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name2-(1,3-benzothiazol-2-yl)benzene-1,4-diol
SMILESOc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H9NO2S/c15-8-5-6-11(16)9(7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
InChIKeyZIRXAKKIXBASQZ-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
11C-PiB
CID 2826731
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(4'-(Methylamino)phenyl)-6-hydroxybenzothiazole
CID 10171487
5-Amino-2-(1,3-benzothiazol-2-YL)phenol
CID 721102
4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(2-Methoxyphenyl)benzothiazole
CID 95764
2-(4-Amino-3-methylphenyl)-6-hydroxybenzothiazole
CID 396812
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605
4-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
CID 404999

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol (CID 135725006) is 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol is Oc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol?
The InChIKey is ZIRXAKKIXBASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-8-5-6-11(16)9(7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)benzene-1,4-diol?
2-(1,3-benzothiazol-2-yl)benzene-1,4-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-(1,3-benzothiazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 135725006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).