phenyl 2,1,3-benzothiadiazole-5-carboxylate

C13H8N2O2S — CID 798047

IUPACphenyl 2,1,3-benzothiadiazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8N2O2S/c16-13(17-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-18-14-11/h1-8H
InChIKeyGLHFGBODOYBPQW-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.91
Rot. Bonds2

About phenyl 2,1,3-benzothiadiazole-5-carboxylate

phenyl 2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 798047) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is phenyl 2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2,1,3-benzothiadiazole-5-carboxylate
PubChem CID798047
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Namephenyl 2,1,3-benzothiadiazole-5-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8N2O2S/c16-13(17-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-18-14-11/h1-8H
InChIKeyGLHFGBODOYBPQW-UHFFFAOYSA-N
XLogP2.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.91
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 phenyl 2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of phenyl 2,1,3-benzothiadiazole-5-carboxylate (CID 798047) is phenyl 2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for phenyl 2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for phenyl 2,1,3-benzothiadiazole-5-carboxylate is O=C(Oc1ccccc1)c1ccc2nsnc2c1.
What is the InChIKey of phenyl 2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is GLHFGBODOYBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-13(17-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-18-14-11/h1-8H.
What are the key properties of phenyl 2,1,3-benzothiadiazole-5-carboxylate?
phenyl 2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 256.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 798047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).