azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one

C14H14N2O5S — CID 174630607

IUPACazane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
SMILESN.O=C(O)c1ccccc1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C7H6O2.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);1-5H,(H,8,9);1H3
InChIKeyHOYCVUBIONNKFR-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.67
Rot. Bonds1

About azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one

azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 174630607) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Nameazane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID174630607
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Nameazane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
SMILESN.O=C(O)c1ccccc1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C7H6O2.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);1-5H,(H,8,9);1H3
InChIKeyHOYCVUBIONNKFR-UHFFFAOYSA-N
XLogP1.67
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Benzylsulfamoyl)benzoic acid
CID 83379931
1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 353793
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
3-(1,3-Dihydro-isoindole-2-sulfonyl)-benzoic acid
CID 651438
4-[[(3-Oxo-1,2-benzothiazol-2-yl)amino]methyl]benzoic acid
CID 155520585
4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoic acid
CID 2197105
Cbz-saccharin
CID 91338828
1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 14955937
3-(Benzylsulfamoyl)benzoic acid
CID 684905
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 5062203
Methyl 2-[(benzoylamino)sulfonyl]benzoate
CID 753816
Benzoic acid, 4-((((4-(aminosulfonyl)phenyl)methyl)amino)sulfonyl)-
CID 44109

Frequently Asked Questions

What is the IUPAC name of azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one (CID 174630607) is azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one is N.O=C(O)c1ccccc1.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HOYCVUBIONNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.C7H6O2.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);1-5H,(H,8,9);1H3.
What are the key properties of azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one?
azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 322.34 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 174630607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).