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

C15H19FN2O2S — CID 70635112

IUPAC2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1C(C)S/C(=N\c2ccccc2F)N1C
InChIInChI=1S/C15H19FN2O2S/c1-4-10(14(19)20)13-9(2)21-15(18(13)3)17-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,19,20)/b17-15-
InChIKeyNCFFEKMJMCHPGS-ICFOKQHNSA-N
MW310.39 g/mol
LogP3.36
Rot. Bonds4

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

2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid (PubChem CID 70635112) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid
PubChem CID70635112
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1C(C)S/C(=N\c2ccccc2F)N1C
InChIInChI=1S/C15H19FN2O2S/c1-4-10(14(19)20)13-9(2)21-15(18(13)3)17-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,19,20)/b17-15-
InChIKeyNCFFEKMJMCHPGS-ICFOKQHNSA-N
XLogP3.36
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.36
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]butanoic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid (CID 70635112) is 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid is CCC(C(=O)O)C1C(C)S/C(=N\c2ccccc2F)N1C.
What is the InChIKey of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid?
The InChIKey is NCFFEKMJMCHPGS-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-4-10(14(19)20)13-9(2)21-15(18(13)3)17-12-8-6-5-7-11(12)16/h5-10,13H,4H2,1-3H3,(H,19,20)/b17-15-.
What are the key properties of 2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid?
2-[2-(2-fluorophenyl)imino-3,5-dimethyl-1,3-thiazolidin-4-yl]butanoic acid has a molecular weight of 310.39 g/mol, XLogP of 3.36, 4 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]butanoic acid is sourced from PubChem (CID 70635112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).