3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid

C16H14FNO3S — CID 22137936

IUPAC3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(SCc2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO3S/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)18-15(19)9-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyUZUVOQBOWFZSDX-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.53
Rot. Bonds6

About 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid

3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid (PubChem CID 22137936) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid
PubChem CID22137936
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(SCc2cccc(F)c2)cc1
InChIInChI=1S/C16H14FNO3S/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)18-15(19)9-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyUZUVOQBOWFZSDX-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid (CID 22137936) is 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(SCc2cccc(F)c2)cc1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid?
The InChIKey is UZUVOQBOWFZSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)18-15(19)9-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid?
3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methylsulfanyl]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22137936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).