[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate

C16H15NO4S — CID 2684879

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2O)c1
InChIInChI=1S/C16H15NO4S/c1-22-12-6-4-5-11(9-12)17-15(19)10-21-16(20)13-7-2-3-8-14(13)18/h2-9,18H,10H2,1H3,(H,17,19)
InChIKeyUORBDYJUHHXZDB-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.91
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 2684879) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
PubChem CID2684879
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2O)c1
InChIInChI=1S/C16H15NO4S/c1-22-12-6-4-5-11(9-12)17-15(19)10-21-16(20)13-7-2-3-8-14(13)18/h2-9,18H,10H2,1H3,(H,17,19)
InChIKeyUORBDYJUHHXZDB-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate (CID 2684879) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2O)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is UORBDYJUHHXZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-22-12-6-4-5-11(9-12)17-15(19)10-21-16(20)13-7-2-3-8-14(13)18/h2-9,18H,10H2,1H3,(H,17,19).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 317.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 2684879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).