2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate

C13H7FN2O2S — CID 3096033

IUPAC2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate
SMILESO=C(Oc1ccc2nsnc2c1)c1ccccc1F
InChIInChI=1S/C13H7FN2O2S/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11-12(7-8)16-19-15-11/h1-7H
InChIKeyBQTHHWPQIIXSKD-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.05
Rot. Bonds2

About 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate

2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate (PubChem CID 3096033) has the molecular formula C13H7FN2O2S and a molecular weight of 274.28 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate
PubChem CID3096033
Molecular FormulaC13H7FN2O2S
Molecular Weight274.28 g/mol
Exact Mass274.02
IUPAC Name2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate
SMILESO=C(Oc1ccc2nsnc2c1)c1ccccc1F
InChIInChI=1S/C13H7FN2O2S/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11-12(7-8)16-19-15-11/h1-7H
InChIKeyBQTHHWPQIIXSKD-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate?
The IUPAC name of 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate (CID 3096033) is 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate?
The canonical SMILES for 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate is O=C(Oc1ccc2nsnc2c1)c1ccccc1F.
What is the InChIKey of 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate?
The InChIKey is BQTHHWPQIIXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2S/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11-12(7-8)16-19-15-11/h1-7H.
What are the key properties of 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate?
2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate has a molecular weight of 274.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-yl 2-fluorobenzoate is sourced from PubChem (CID 3096033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).