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

C13H9NO2S — CID 3027254

IUPAC4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1O
InChIInChI=1S/C13H9NO2S/c15-10-6-5-8(7-11(10)16)13-14-9-3-1-2-4-12(9)17-13/h1-7,15-16H
InChIKeyJJFUOTLAXRJGLS-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.37
Rot. Bonds1

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

4-(1,3-benzothiazol-2-yl)benzene-1,2-diol (PubChem CID 3027254) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
PubChem CID3027254
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3ccccc3s2)cc1O
InChIInChI=1S/C13H9NO2S/c15-10-6-5-8(7-11(10)16)13-14-9-3-1-2-4-12(9)17-13/h1-7,15-16H
InChIKeyJJFUOTLAXRJGLS-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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Related Compounds

4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
[5-(1,3-benzothiazol-2-yl)-2-fluorophenyl]methanol
CID 56715205
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol (CID 3027254) is 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol is Oc1ccc(-c2nc3ccccc3s2)cc1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol?
The InChIKey is JJFUOTLAXRJGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-10-6-5-8(7-11(10)16)13-14-9-3-1-2-4-12(9)17-13/h1-7,15-16H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol?
4-(1,3-benzothiazol-2-yl)benzene-1,2-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 4-(1,3-benzothiazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 3027254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).