2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid

C13H15NO4S — CID 80593678

IUPAC2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCCS2)ccc1O
InChIInChI=1S/C13H15NO4S/c15-10-5-4-8(7-9(10)13(17)18)14-12(16)11-3-1-2-6-19-11/h4-5,7,11,15H,1-3,6H2,(H,14,16)(H,17,18)
InChIKeyJKPMLHZGBOFVGY-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.31
Rot. Bonds3

About 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid

2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid (PubChem CID 80593678) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid
PubChem CID80593678
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2CCCCS2)ccc1O
InChIInChI=1S/C13H15NO4S/c15-10-5-4-8(7-9(10)13(17)18)14-12(16)11-3-1-2-6-19-11/h4-5,7,11,15H,1-3,6H2,(H,14,16)(H,17,18)
InChIKeyJKPMLHZGBOFVGY-UHFFFAOYSA-N
XLogP2.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176
N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiane-2-carboxamide
CID 110863351
N-(4-sulfamoylphenyl)thiane-2-carboxamide
CID 80595906
N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide
CID 80595530
2-hydroxy-5-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 62360010
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
5-(thiane-2-carbonylamino)pyridine-3-carboxylic acid
CID 80594022
5-[(1-acetylpiperidine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108804438
2-hydroxy-5-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467378
N-(1,2,3,4-tetrahydroquinolin-6-yl)thiolane-2-carboxamide;hydrochloride
CID 119547205
N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
CID 114302927
N-(4-methoxyphenyl)thiolane-2-carboxamide
CID 110860067

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid (CID 80593678) is 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)C2CCCCS2)ccc1O.
What is the InChIKey of 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid?
The InChIKey is JKPMLHZGBOFVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-10-5-4-8(7-9(10)13(17)18)14-12(16)11-3-1-2-6-19-11/h4-5,7,11,15H,1-3,6H2,(H,14,16)(H,17,18).
What are the key properties of 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid?
2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 80593678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).