4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol

C13H8FNO2S — CID 135414366

IUPAC4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3cc(F)ccc3s2)cc1O
InChIInChI=1S/C13H8FNO2S/c14-8-2-4-12-9(6-8)15-13(18-12)7-1-3-10(16)11(17)5-7/h1-6,16-17H
InChIKeyVQVVXQKOCNRCHA-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.51
Rot. Bonds1

About 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol

4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol (PubChem CID 135414366) has the molecular formula C13H8FNO2S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol
PubChem CID135414366
Molecular FormulaC13H8FNO2S
Molecular Weight261.28 g/mol
Exact Mass261.03
IUPAC Name4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2nc3cc(F)ccc3s2)cc1O
InChIInChI=1S/C13H8FNO2S/c14-8-2-4-12-9(6-8)15-13(18-12)7-1-3-10(16)11(17)5-7/h1-6,16-17H
InChIKeyVQVVXQKOCNRCHA-UHFFFAOYSA-N
XLogP3.51
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.51
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

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
GW-610
CID 6712941
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-Phenylbenzo[d]thiazol-6-ol
CID 10466286
4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
4-(6-Amino-benzothiazol-2-yl)-phenol
CID 762556
2-(4-Aminophenyl)benzo[d]thiazol-6-ol
CID 10444413
2-(4-Fluorophenyl)-6-hydroxybenzothiazole
CID 16734166
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol (CID 135414366) is 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol is Oc1ccc(-c2nc3cc(F)ccc3s2)cc1O.
What is the InChIKey of 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol?
The InChIKey is VQVVXQKOCNRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO2S/c14-8-2-4-12-9(6-8)15-13(18-12)7-1-3-10(16)11(17)5-7/h1-6,16-17H.
What are the key properties of 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol?
4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol has a molecular weight of 261.28 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1,3-benzothiazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135414366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).