N-phenyl-1,2,3-benzothiadiazole-7-carboxamide

C13H9N3OS — CID 22403366

IUPACN-phenyl-1,2,3-benzothiadiazole-7-carboxamide
SMILESO=C(Nc1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C13H9N3OS/c17-13(14-9-5-2-1-3-6-9)10-7-4-8-11-12(10)18-16-15-11/h1-8H,(H,14,17)
InChIKeyXPMFKVHJSXPOEN-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.94
Rot. Bonds2

About N-phenyl-1,2,3-benzothiadiazole-7-carboxamide

N-phenyl-1,2,3-benzothiadiazole-7-carboxamide (PubChem CID 22403366) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is N-phenyl-1,2,3-benzothiadiazole-7-carboxamide.

Molecular Properties

Compound NameN-phenyl-1,2,3-benzothiadiazole-7-carboxamide
PubChem CID22403366
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC NameN-phenyl-1,2,3-benzothiadiazole-7-carboxamide
SMILESO=C(Nc1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C13H9N3OS/c17-13(14-9-5-2-1-3-6-9)10-7-4-8-11-12(10)18-16-15-11/h1-8H,(H,14,17)
InChIKeyXPMFKVHJSXPOEN-UHFFFAOYSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,2,3-benzothiadiazole-7-carboxamide?
The IUPAC name of N-phenyl-1,2,3-benzothiadiazole-7-carboxamide (CID 22403366) is N-phenyl-1,2,3-benzothiadiazole-7-carboxamide.
What is the SMILES notation for N-phenyl-1,2,3-benzothiadiazole-7-carboxamide?
The canonical SMILES for N-phenyl-1,2,3-benzothiadiazole-7-carboxamide is O=C(Nc1ccccc1)c1cccc2nnsc12.
What is the InChIKey of N-phenyl-1,2,3-benzothiadiazole-7-carboxamide?
The InChIKey is XPMFKVHJSXPOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c17-13(14-9-5-2-1-3-6-9)10-7-4-8-11-12(10)18-16-15-11/h1-8H,(H,14,17).
What are the key properties of N-phenyl-1,2,3-benzothiadiazole-7-carboxamide?
N-phenyl-1,2,3-benzothiadiazole-7-carboxamide has a molecular weight of 255.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,2,3-benzothiadiazole-7-carboxamide is sourced from PubChem (CID 22403366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).