2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid

C16H15NO3S — CID 787666

IUPAC2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)
InChIKeyXJDIWIPXTAULSO-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid (PubChem CID 787666) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid
PubChem CID787666
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)
InChIKeyXJDIWIPXTAULSO-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid (CID 787666) is 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid?
The InChIKey is XJDIWIPXTAULSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(11-21-12-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20).
What are the key properties of 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 787666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).