2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid

C14H17FN2O2S — CID 70636312

IUPAC2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid
SMILESCC1S/C(=N\c2ccccc2F)N(C)C1C(C)C(=O)O
InChIInChI=1S/C14H17FN2O2S/c1-8(13(18)19)12-9(2)20-14(17(12)3)16-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,18,19)/b16-14-
InChIKeyAGXUKXHRAYWSAD-PEZBUJJGSA-N
MW296.37 g/mol
LogP2.97
Rot. Bonds3

About 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid

2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid (PubChem CID 70636312) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid
PubChem CID70636312
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid
SMILESCC1S/C(=N\c2ccccc2F)N(C)C1C(C)C(=O)O
InChIInChI=1S/C14H17FN2O2S/c1-8(13(18)19)12-9(2)20-14(17(12)3)16-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,18,19)/b16-14-
InChIKeyAGXUKXHRAYWSAD-PEZBUJJGSA-N
XLogP2.97
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid (CID 70636312) is 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid is CC1S/C(=N\c2ccccc2F)N(C)C1C(C)C(=O)O.
What is the InChIKey of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid?
The InChIKey is AGXUKXHRAYWSAD-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-8(13(18)19)12-9(2)20-14(17(12)3)16-11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,18,19)/b16-14-.
What are the key properties of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid?
2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.97, 3 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-3,5-dimethyl-1,3-thiazolidin-4-yl]propanoic acid is sourced from PubChem (CID 70636312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).