4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid

C16H15NO3S — CID 802354

IUPAC4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1ccc(C(=O)O)cc1)Nc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyRAZJRNBQPZOQGU-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.26
Rot. Bonds6

About 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid

4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid (PubChem CID 802354) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid
PubChem CID802354
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1ccc(C(=O)O)cc1)Nc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyRAZJRNBQPZOQGU-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid (CID 802354) is 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid is O=C(CSCc1ccc(C(=O)O)cc1)Nc1ccccc1.
What is the InChIKey of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid?
The InChIKey is RAZJRNBQPZOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(17-14-4-2-1-3-5-14)11-21-10-12-6-8-13(9-7-12)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid?
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 802354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).