2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid

C15H17FN2O2S — CID 70635119

IUPAC2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid
SMILESC=CCN1/C(=N/c2ccccc2F)SCC1C(C)C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-3-8-18-13(10(2)14(19)20)9-21-15(18)17-12-7-5-4-6-11(12)16/h3-7,10,13H,1,8-9H2,2H3,(H,19,20)/b17-15-
InChIKeyKTIKNNLCYYPJCJ-ICFOKQHNSA-N
MW308.38 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid

2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid (PubChem CID 70635119) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid
PubChem CID70635119
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid
SMILESC=CCN1/C(=N/c2ccccc2F)SCC1C(C)C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-3-8-18-13(10(2)14(19)20)9-21-15(18)17-12-7-5-4-6-11(12)16/h3-7,10,13H,1,8-9H2,2H3,(H,19,20)/b17-15-
InChIKeyKTIKNNLCYYPJCJ-ICFOKQHNSA-N
XLogP3.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid (CID 70635119) is 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid is C=CCN1/C(=N/c2ccccc2F)SCC1C(C)C(=O)O.
What is the InChIKey of 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid?
The InChIKey is KTIKNNLCYYPJCJ-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-3-8-18-13(10(2)14(19)20)9-21-15(18)17-12-7-5-4-6-11(12)16/h3-7,10,13H,1,8-9H2,2H3,(H,19,20)/b17-15-.
What are the key properties of 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid?
2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-yl]propanoic acid is sourced from PubChem (CID 70635119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).