[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate

C14H10N2O4S — CID 174550427

IUPAC[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate
SMILESO=C(NOc1ccccn1)C(=S)OC(=O)c1ccccc1
InChIInChI=1S/C14H10N2O4S/c17-12(16-20-11-8-4-5-9-15-11)14(21)19-13(18)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyBWZSCERQNPXZAN-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.68
Rot. Bonds3

About [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate

[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate (PubChem CID 174550427) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate
PubChem CID174550427
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate
SMILESO=C(NOc1ccccn1)C(=S)OC(=O)c1ccccc1
InChIInChI=1S/C14H10N2O4S/c17-12(16-20-11-8-4-5-9-15-11)14(21)19-13(18)10-6-2-1-3-7-10/h1-9H,(H,16,17)
InChIKeyBWZSCERQNPXZAN-UHFFFAOYSA-N
XLogP1.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-pyridin-2-yloxypropanamide
CID 22270646
N-pyridin-2-yloxypyrrolidine-1-carboxamide
CID 142032536
dipyridin-2-yl carbonate
CID 2757370
oxaldehydoyl benzoate
CID 54378501
pyridin-2-yl ethaneperoxoate
CID 87694158
pyridin-2-yl N-phenylcarbamate
CID 4689975
(3-benzoyl-5-methyl-2-pyridin-2-yloxyphenyl)-phenylmethanone
CID 132610001
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
3-pyridin-2-ylpropyl benzoate
CID 13206388
N-pyrimidin-2-ylbenzohydrazide
CID 140615438
3-benzoyloxy-3-oxopropanoic acid
CID 19743192

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate?
The IUPAC name of [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate (CID 174550427) is [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate.
What is the SMILES notation for [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate?
The canonical SMILES for [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate is O=C(NOc1ccccn1)C(=S)OC(=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate?
The InChIKey is BWZSCERQNPXZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-12(16-20-11-8-4-5-9-15-11)14(21)19-13(18)10-6-2-1-3-7-10/h1-9H,(H,16,17).
What are the key properties of [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate?
[2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate has a molecular weight of 302.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyridin-2-yloxyamino)ethanethioyl] benzoate is sourced from PubChem (CID 174550427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).