2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate

C14H8N3O3S- — CID 6919302

IUPAC2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc2nsnc2c1
InChIInChI=1S/C14H9N3O3S/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20)/p-1
InChIKeyLKDQINYZBWZFQF-UHFFFAOYSA-M
MW298.30 g/mol
LogP1.31
Rot. Bonds3

About 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate

2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate (PubChem CID 6919302) has the molecular formula C14H8N3O3S- and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
PubChem CID6919302
Molecular FormulaC14H8N3O3S-
Molecular Weight298.30 g/mol
Exact Mass298.03
IUPAC Name2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate
SMILESO=C(Nc1ccccc1C(=O)[O-])c1ccc2nsnc2c1
InChIInChI=1S/C14H9N3O3S/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20)/p-1
InChIKeyLKDQINYZBWZFQF-UHFFFAOYSA-M
XLogP1.31
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 798045
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
zinc bis(2-benzamidobenzoate)
CID 67586546
N-(2-pyrrolidin-1-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313981
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
2-(2,1,3-benzoselenadiazole-5-carbonylamino)benzoic acid
CID 17313158
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 121148662
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17099097
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
CID 4200241
2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 6949581
methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
CID 122150755
2-[[3-(carboxylatomethylsulfonyl)benzoyl]amino]benzoate
CID 7154600

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The IUPAC name of 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate (CID 6919302) is 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate.
What is the SMILES notation for 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The canonical SMILES for 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate is O=C(Nc1ccccc1C(=O)[O-])c1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
The InChIKey is LKDQINYZBWZFQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9N3O3S/c18-13(8-5-6-11-12(7-8)17-21-16-11)15-10-4-2-1-3-9(10)14(19)20/h1-7H,(H,15,18)(H,19,20)/p-1.
What are the key properties of 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate?
2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate has a molecular weight of 298.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazole-5-carbonylamino)benzoate is sourced from PubChem (CID 6919302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).