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

C14H11NO2S — CID 737409

IUPAC2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
SMILESOc1ccc(O)c(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11NO2S/c16-10-5-6-12(17)9(7-10)8-14-15-11-3-1-2-4-13(11)18-14/h1-7,16-17H,8H2
InChIKeyATJOCWHSJVOJDA-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.30
Rot. Bonds2

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

2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol (PubChem CID 737409) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
PubChem CID737409
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol
SMILESOc1ccc(O)c(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11NO2S/c16-10-5-6-12(17)9(7-10)8-14-15-11-3-1-2-4-13(11)18-14/h1-7,16-17H,8H2
InChIKeyATJOCWHSJVOJDA-UHFFFAOYSA-N
XLogP3.30
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol (CID 737409) is 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol is Oc1ccc(O)c(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
The InChIKey is ATJOCWHSJVOJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-10-5-6-12(17)9(7-10)8-14-15-11-3-1-2-4-13(11)18-14/h1-7,16-17H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol?
2-(1,3-benzothiazol-2-ylmethyl)benzene-1,4-diol has a molecular weight of 257.31 g/mol, XLogP of 3.30, 2 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-ylmethyl)benzene-1,4-diol is sourced from PubChem (CID 737409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).