3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H13F2NO3S — CID 63792890

IUPAC3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H13F2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19)
InChIKeyVBHZHYOPIQRNHV-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.34
Rot. Bonds3

About 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792890) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792890
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H13F2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19)
InChIKeyVBHZHYOPIQRNHV-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dibromobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107971445
3-(3,5-dimethylbenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792348
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
2-ethyl-3-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63793079
2-ethyl-3-(5-iodothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 79685551
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
2-ethyl-3-(2-fluoro-6-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107013591
3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 114558529
2-ethyl-3-(5-nitrothiophene-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790786
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781546

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63792890) is 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VBHZHYOPIQRNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-2-11-16(10(6-20-11)13(18)19)12(17)7-3-8(14)5-9(15)4-7/h3-5,10-11H,2,6H2,1H3,(H,18,19).
What are the key properties of 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).